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

C26H26BrN5O2S — CID 127044725

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H26BrN5O2S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyWUPHOHPNXRQNAO-ZWKOTPCHSA-N
MW552.50 g/mol
LogP5.54
Rot. Bonds5

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

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 127044725) has the molecular formula C26H26BrN5O2S and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID127044725
Molecular FormulaC26H26BrN5O2S
Molecular Weight552.50 g/mol
Exact Mass551.10
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H26BrN5O2S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyWUPHOHPNXRQNAO-ZWKOTPCHSA-N
XLogP5.54
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.54
H-Bond Donors ≤ 51
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,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 127044725) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is CN(C)C(=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,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is WUPHOHPNXRQNAO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H26BrN5O2S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33)/t17-,18+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 552.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 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,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).