Autogramin-2

CAT: 0127-BUP10863-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10863-03Size:25 mg

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CAS Number

2375541-45-8

Synonyms

Tert-butyl 2- (4-isopropoxybenzamido) -6,7-dihydrothiazolo[5,4-c]pyridine-5 (4H) -carboxylate

Purity

=95%

Smiles

CC(C)Oc1ccc(cc1)C(=O)Nc1nc2CCN(Cc2s1)C(=O)OC(C)(C)C

Chemical Information

Autogramin-2

CAS Number	2375541-45-8
PubChem CID	36765911
IUPAC Name	tert-butyl 2-[(4-propan-2-yloxybenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
Molecular Formula	C21H27N3O4S
Molecular Weight	417.5
XLogP	3.7
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	587

SMILES

CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H27N3O4S/c1-13(2)27-15-8-6-14(7-9-15)18(25)23-19-22-16-10-11-24(12-17(16)29-19)20(26)28-21(3,4)5/h6-9,13H,10-12H2,1-5H3,(H,22,23,25)

InChIKey

PNSFNXURLSDVRV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2375541-45-8

CID: 36765911

Formula: C21H27N3O4S

MW: 417.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	417.5
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	417.17222752
Monoisotopic Mass	417.17222752
Topological Polar Surface Area	109 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	587
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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