N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C23H22BrN3O4S — CID 16948081

IUPACN-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C23H22BrN3O4S/c1-12-8-14(4-6-18(12)24)25-22(29)17-5-7-19-20(17)26-23(32-19)27-21(28)13-9-15(30-2)11-16(10-13)31-3/h4,6,8-11,17H,5,7H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeySOMMTFXPOLTQCI-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.15
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16948081) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16948081
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C23H22BrN3O4S/c1-12-8-14(4-6-18(12)24)25-22(29)17-5-7-19-20(17)26-23(32-19)27-21(28)13-9-15(30-2)11-16(10-13)31-3/h4,6,8-11,17H,5,7H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeySOMMTFXPOLTQCI-UHFFFAOYSA-N
XLogP5.15
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947906
N-(3-acetylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948052
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948070
N-(3-chlorophenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948040
N-(4-bromo-3-methylphenyl)-2-[(4-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945479
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873
2-benzamido-N-(4-methoxy-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947149
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
N-cyclopropyl-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948102
2-[(4-chlorobenzoyl)amino]-N-(4-methoxy-3-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947467
(4S)-N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946148

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16948081) is N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is SOMMTFXPOLTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-12-8-14(4-6-18(12)24)25-22(29)17-5-7-19-20(17)26-23(32-19)27-21(28)13-9-15(30-2)11-16(10-13)31-3/h4,6,8-11,17H,5,7H2,1-3H3,(H,25,29)(H,26,27,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16948081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).