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

C25H22N6O2S — CID 127044545

IUPAC1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIInChI=1S/C25H22N6O2S/c26-14-18-8-10-22(34-18)25(33)29-16-4-3-5-17(13-16)31-21-9-7-15(23(27)32)12-20(21)30-24(31)19-6-1-2-11-28-19/h1-2,6-12,16-17H,3-5,13H2,(H2,27,32)(H,29,33)/t16-,17+/m0/s1
InChIKeyFPWMCCRNEFWPIF-DLBZAZTESA-N
MW470.56 g/mol
LogP4.04
Rot. Bonds5

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

1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 127044545) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID127044545
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIInChI=1S/C25H22N6O2S/c26-14-18-8-10-22(34-18)25(33)29-16-4-3-5-17(13-16)31-21-9-7-15(23(27)32)12-20(21)30-24(31)19-6-1-2-11-28-19/h1-2,6-12,16-17H,3-5,13H2,(H2,27,32)(H,29,33)/t16-,17+/m0/s1
InChIKeyFPWMCCRNEFWPIF-DLBZAZTESA-N
XLogP4.04
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 127044545) is 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide is N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1.
What is the InChIKey of 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is FPWMCCRNEFWPIF-DLBZAZTESA-N. The full InChI is InChI=1S/C25H22N6O2S/c26-14-18-8-10-22(34-18)25(33)29-16-4-3-5-17(13-16)31-21-9-7-15(23(27)32)12-20(21)30-24(31)19-6-1-2-11-28-19/h1-2,6-12,16-17H,3-5,13H2,(H2,27,32)(H,29,33)/t16-,17+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 4.04, 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-cyanothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).