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

C25H24BrN5O2S — CID 118988431

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
InChIKeyPGSKODUPOMCUEJ-DLBZAZTESA-N
MW538.47 g/mol
LogP5.20
Rot. Bonds5

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

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 118988431) has the molecular formula C25H24BrN5O2S and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID118988431
Molecular FormulaC25H24BrN5O2S
Molecular Weight538.47 g/mol
Exact Mass537.08
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
InChIKeyPGSKODUPOMCUEJ-DLBZAZTESA-N
XLogP5.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 55.20
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-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 118988431) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)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-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is PGSKODUPOMCUEJ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 5.20, 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-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 118988431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).