CD38 inhibitor 1 5mg

CAT: 0628-A19032-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A19032-5Size:5 mg

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CAS Number

1700637-55-3

Chemical Information

CD38 inhibitor 1

CAS Number	1700637-55-3
PubChem CID	118736856
IUPAC Name	4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
Molecular Formula	C22H27N3O3S
Molecular Weight	413.5
XLogP	3
Topological Polar Surface Area	91.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	29
Formal Charge	0
Complexity	594

SMILES

CN1C2=C(C=C(C=C2)C3=CN=CS3)C(=CC1=O)NC4CCC(CC4)OCCOC

InChI

InChI=1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3

InChIKey

VJQALSOBHVEJQM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1700637-55-3

CID: 118736856

Formula: C22H27N3O3S

MW: 413.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	413.5
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	413.17731291
Monoisotopic Mass	413.17731291
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	594
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