1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide

C23H22BrN5O2S2 — CID 127043987

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1nccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C23H22BrN5O2S2/c1-25-21(30)13-5-6-17-16(11-13)28-20(23-26-9-10-32-23)29(17)15-4-2-3-14(12-15)27-22(31)18-7-8-19(24)33-18/h5-11,14-15H,2-4,12H2,1H3,(H,25,30)(H,27,31)/t14-,15+/m0/s1
InChIKeyYPDIJJBARZTNBC-LSDHHAIUSA-N
MW544.50 g/mol
LogP5.26
Rot. Bonds5

About 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (PubChem CID 127043987) has the molecular formula C23H22BrN5O2S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
PubChem CID127043987
Molecular FormulaC23H22BrN5O2S2
Molecular Weight544.50 g/mol
Exact Mass543.04
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1nccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C23H22BrN5O2S2/c1-25-21(30)13-5-6-17-16(11-13)28-20(23-26-9-10-32-23)29(17)15-4-2-3-14(12-15)27-22(31)18-7-8-19(24)33-18/h5-11,14-15H,2-4,12H2,1H3,(H,25,30)(H,27,31)/t14-,15+/m0/s1
InChIKeyYPDIJJBARZTNBC-LSDHHAIUSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (CID 127043987) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1nccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The InChIKey is YPDIJJBARZTNBC-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H22BrN5O2S2/c1-25-21(30)13-5-6-17-16(11-13)28-20(23-26-9-10-32-23)29(17)15-4-2-3-14(12-15)27-22(31)18-7-8-19(24)33-18/h5-11,14-15H,2-4,12H2,1H3,(H,25,30)(H,27,31)/t14-,15+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 127043987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).