N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

C18H17BrClN3O2S — CID 90531130

IUPACN-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1cc(Br)ccc1Cl)CC2)C1CCC1
InChIInChI=1S/C18H17BrClN3O2S/c19-11-4-5-13(20)12(8-11)17(25)23-7-6-14-15(9-23)26-18(21-14)22-16(24)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,21,22,24)
InChIKeyOWNOLPIAGZQGOR-UHFFFAOYSA-N
MW454.78 g/mol
LogP4.50
Rot. Bonds3

About N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide

N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (PubChem CID 90531130) has the molecular formula C18H17BrClN3O2S and a molecular weight of 454.78 g/mol. Its IUPAC name is N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
PubChem CID90531130
Molecular FormulaC18H17BrClN3O2S
Molecular Weight454.78 g/mol
Exact Mass452.99
IUPAC NameN-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nc2c(s1)CN(C(=O)c1cc(Br)ccc1Cl)CC2)C1CCC1
InChIInChI=1S/C18H17BrClN3O2S/c19-11-4-5-13(20)12(8-11)17(25)23-7-6-14-15(9-23)26-18(21-14)22-16(24)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,21,22,24)
InChIKeyOWNOLPIAGZQGOR-UHFFFAOYSA-N
XLogP4.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528849
N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528352
N-[5-(4-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531120
N-[5-(2-fluorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531115
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
N-[5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531360
N-[5-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531135
N-[5-(5-bromofuran-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525613
N-[5-(1,3-benzothiazole-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531213
1-[5-(2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529336
N-(5-propanoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclobutanecarboxamide
CID 90531074
1-cyclopentyl-3-[5-(2,4-dichlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529343

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide (CID 90531130) is N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is O=C(Nc1nc2c(s1)CN(C(=O)c1cc(Br)ccc1Cl)CC2)C1CCC1.
What is the InChIKey of N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
The InChIKey is OWNOLPIAGZQGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O2S/c19-11-4-5-13(20)12(8-11)17(25)23-7-6-14-15(9-23)26-18(21-14)22-16(24)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,21,22,24).
What are the key properties of N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide?
N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide has a molecular weight of 454.78 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 90531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).