MC 1742

CAT: 0926-BWC11674-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BWC11674-01Size:1 mg

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CAS Number

1776116-74-5

MDL Number

MFCD30290158

Smiles

C1=CC=C (C=C1) C2=CC=C (C=C2) C3=CC (=O) NC (=N3) SCCCCC (=O) NO

Molecular Formula

C21H21N3O3S

Molecular Weight

395.5 g/mol

Controlled

Chemical Information

5-[(4-[1,1'-Biphenyl]-4-yl-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-hydroxypentanamide

CAS Number	1776116-74-5
PubChem CID	136173089
IUPAC Name	N-hydroxy-5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentanamide
Molecular Formula	C21H21N3O3S
Molecular Weight	395.5
XLogP	3
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	28
Formal Charge	0
Complexity	606

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=O)NC(=N3)SCCCCC(=O)NO

InChI

InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)

InChIKey

AOFVDNFTELWRHV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1776116-74-5

CID: 136173089

Formula: C21H21N3O3S

MW: 395.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	395.5
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	395.13036271
Monoisotopic Mass	395.13036271
Topological Polar Surface Area	116 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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