2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide

C22H20BrClN4O3S — CID 91462598

IUPAC2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H20BrClN4O3S/c1-13(29)27-18-6-5-15(23)10-17(18)21(30)26-11-20-28-19(12-32-20)22(31)25-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyIBDHTTSHLMWTSS-UHFFFAOYSA-N
MW535.85 g/mol
LogP4.42
Rot. Bonds8

About 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 91462598) has the molecular formula C22H20BrClN4O3S and a molecular weight of 535.85 g/mol. Its IUPAC name is 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID91462598
Molecular FormulaC22H20BrClN4O3S
Molecular Weight535.85 g/mol
Exact Mass534.01
IUPAC Name2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1ccc(Br)cc1C(=O)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H20BrClN4O3S/c1-13(29)27-18-6-5-15(23)10-17(18)21(30)26-11-20-28-19(12-32-20)22(31)25-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,31)(H,26,30)(H,27,29)
InChIKeyIBDHTTSHLMWTSS-UHFFFAOYSA-N
XLogP4.42
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.85
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-{[(3-Chlorobenzoyl)amino]methyl}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 53317639
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 155551518
5-Bromo-1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]indole-2,3-dione
CID 3690926
N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3794861
4-chloro-2-[(4-fluorobenzoyl)amino]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 32087999
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39920020
2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 40070219
N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55879134
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 78888986
N-[2-[(2-chloro-4-fluorophenyl)carbamoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 133597862
3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 25118944
3-Bromo-N-{(1S,2S,5R)-3-[5-(3-chloro-phenyl)-2-methyl-thiazole-4-carbonyl]-3-aza-bicyclo[3.1.0]hex-2-ylmethyl}-benzamide
CID 25181981

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 91462598) is 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide is CC(=O)Nc1ccc(Br)cc1C(=O)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1.
What is the InChIKey of 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IBDHTTSHLMWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O3S/c1-13(29)27-18-6-5-15(23)10-17(18)21(30)26-11-20-28-19(12-32-20)22(31)25-8-7-14-3-2-4-16(24)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,31)(H,26,30)(H,27,29).
What are the key properties of 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 535.85 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-acetamido-5-bromobenzoyl)amino]methyl]-N-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91462598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).