N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide

C24H29FN4OS — CID 170111487

IUPACN-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1CCC[C@@](S)(NCc2cccc(F)c2)C1
InChIInChI=1S/C24H29FN4OS/c1-3-29(23(30)22-27-20-10-9-16(2)12-21(20)28-22)19-8-5-11-24(31,14-19)26-15-17-6-4-7-18(25)13-17/h4,6-7,9-10,12-13,19,26,31H,3,5,8,11,14-15H2,1-2H3,(H,27,28)/t19?,24-/m0/s1
InChIKeyIUXBHKFMXBAUCM-WIIYFNMSSA-N
MW440.59 g/mol
LogP4.83
Rot. Bonds6

About N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide

N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide (PubChem CID 170111487) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
PubChem CID170111487
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC NameN-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1CCC[C@@](S)(NCc2cccc(F)c2)C1
InChIInChI=1S/C24H29FN4OS/c1-3-29(23(30)22-27-20-10-9-16(2)12-21(20)28-22)19-8-5-11-24(31,14-19)26-15-17-6-4-7-18(25)13-17/h4,6-7,9-10,12-13,19,26,31H,3,5,8,11,14-15H2,1-2H3,(H,27,28)/t19?,24-/m0/s1
InChIKeyIUXBHKFMXBAUCM-WIIYFNMSSA-N
XLogP4.83
TPSA61.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide (CID 170111487) is N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(C)cc2[nH]1)C1CCC[C@@](S)(NCc2cccc(F)c2)C1.
What is the InChIKey of N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide?
The InChIKey is IUXBHKFMXBAUCM-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-3-29(23(30)22-27-20-10-9-16(2)12-21(20)28-22)19-8-5-11-24(31,14-19)26-15-17-6-4-7-18(25)13-17/h4,6-7,9-10,12-13,19,26,31H,3,5,8,11,14-15H2,1-2H3,(H,27,28)/t19?,24-/m0/s1.
What are the key properties of N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide?
N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170111487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).