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

C27H28BrN5O2S — CID 127044553

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C27H28BrN5O2S/c1-16(2)30-26(34)17-9-10-22-21(14-17)32-25(20-8-3-4-13-29-20)33(22)19-7-5-6-18(15-19)31-27(35)23-11-12-24(28)36-23/h3-4,8-14,16,18-19H,5-7,15H2,1-2H3,(H,30,34)(H,31,35)/t18-,19+/m0/s1
InChIKeyXOBZMTKPEJHGIV-RBUKOAKNSA-N
MW566.53 g/mol
LogP5.97
Rot. Bonds6

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

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 127044553) has the molecular formula C27H28BrN5O2S and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID127044553
Molecular FormulaC27H28BrN5O2S
Molecular Weight566.53 g/mol
Exact Mass565.11
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C27H28BrN5O2S/c1-16(2)30-26(34)17-9-10-22-21(14-17)32-25(20-8-3-4-13-29-20)33(22)19-7-5-6-18(15-19)31-27(35)23-11-12-24(28)36-23/h3-4,8-14,16,18-19H,5-7,15H2,1-2H3,(H,30,34)(H,31,35)/t18-,19+/m0/s1
InChIKeyXOBZMTKPEJHGIV-RBUKOAKNSA-N
XLogP5.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.97
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-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 127044553) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide is CC(C)NC(=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-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is XOBZMTKPEJHGIV-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H28BrN5O2S/c1-16(2)30-26(34)17-9-10-22-21(14-17)32-25(20-8-3-4-13-29-20)33(22)19-7-5-6-18(15-19)31-27(35)23-11-12-24(28)36-23/h3-4,8-14,16,18-19H,5-7,15H2,1-2H3,(H,30,34)(H,31,35)/t18-,19+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 566.53 g/mol, XLogP of 5.97, 6 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-propan-2-yl-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).