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

C25H25N5O2S — CID 127044547

IUPAC1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIInChI=1S/C25H25N5O2S/c1-15-8-11-22(33-15)25(32)28-17-5-4-6-18(14-17)30-21-10-9-16(23(26)31)13-20(21)29-24(30)19-7-2-3-12-27-19/h2-3,7-13,17-18H,4-6,14H2,1H3,(H2,26,31)(H,28,32)/t17-,18+/m0/s1
InChIKeyANDPRRPLKHWEBW-ZWKOTPCHSA-N
MW459.58 g/mol
LogP4.48
Rot. Bonds5

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

1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 127044547) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID127044547
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIInChI=1S/C25H25N5O2S/c1-15-8-11-22(33-15)25(32)28-17-5-4-6-18(14-17)30-21-10-9-16(23(26)31)13-20(21)29-24(30)19-7-2-3-12-27-19/h2-3,7-13,17-18H,4-6,14H2,1H3,(H2,26,31)(H,28,32)/t17-,18+/m0/s1
InChIKeyANDPRRPLKHWEBW-ZWKOTPCHSA-N
XLogP4.48
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.48
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-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 127044547) is 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide is 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-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is ANDPRRPLKHWEBW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-8-11-22(33-15)25(32)28-17-5-4-6-18(14-17)30-21-10-9-16(23(26)31)13-20(21)29-24(30)19-7-2-3-12-27-19/h2-3,7-13,17-18H,4-6,14H2,1H3,(H2,26,31)(H,28,32)/t17-,18+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 4.48, 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-methylthiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).