1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide

C24H23BrN4O2S2 — CID 127043981

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1cccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-7-8-18-17(12-14)28-22(19-6-3-11-32-19)29(18)16-5-2-4-15(13-16)27-24(31)20-9-10-21(25)33-20/h3,6-12,15-16H,2,4-5,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
InChIKeyHSEVYWSRXNHTAB-JKSUJKDBSA-N
MW543.51 g/mol
LogP5.86
Rot. Bonds5

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

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide (PubChem CID 127043981) has the molecular formula C24H23BrN4O2S2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide
PubChem CID127043981
Molecular FormulaC24H23BrN4O2S2
Molecular Weight543.51 g/mol
Exact Mass542.04
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1cccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-7-8-18-17(12-14)28-22(19-6-3-11-32-19)29(18)16-5-2-4-15(13-16)27-24(31)20-9-10-21(25)33-20/h3,6-12,15-16H,2,4-5,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1
InChIKeyHSEVYWSRXNHTAB-JKSUJKDBSA-N
XLogP5.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide (CID 127043981) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1cccs1)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-thiophen-2-ylbenzimidazole-5-carboxamide?
The InChIKey is HSEVYWSRXNHTAB-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H23BrN4O2S2/c1-26-23(30)14-7-8-18-17(12-14)28-22(19-6-3-11-32-19)29(18)16-5-2-4-15(13-16)27-24(31)20-9-10-21(25)33-20/h3,6-12,15-16H,2,4-5,13H2,1H3,(H,26,30)(H,27,31)/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-thiophen-2-ylbenzimidazole-5-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-thiophen-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127043981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).