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

C26H29FN4O2S — CID 170110199

IUPACN-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(F)cc2[nH]1)[C@H]1CCCC(S)(NCc2oc3ccccc3c2C)C1
InChIInChI=1S/C26H29FN4O2S/c1-3-31(25(32)24-29-20-11-10-17(27)13-21(20)30-24)18-7-6-12-26(34,14-18)28-15-23-16(2)19-8-4-5-9-22(19)33-23/h4-5,8-11,13,18,28,34H,3,6-7,12,14-15H2,1-2H3,(H,29,30)/t18-,26?/m0/s1
InChIKeyUIMMIHAVTDQTFI-MDYZWHIJSA-N
MW480.61 g/mol
LogP5.58
Rot. Bonds6

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

N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide (PubChem CID 170110199) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
PubChem CID170110199
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccc(F)cc2[nH]1)[C@H]1CCCC(S)(NCc2oc3ccccc3c2C)C1
InChIInChI=1S/C26H29FN4O2S/c1-3-31(25(32)24-29-20-11-10-17(27)13-21(20)30-24)18-7-6-12-26(34,14-18)28-15-23-16(2)19-8-4-5-9-22(19)33-23/h4-5,8-11,13,18,28,34H,3,6-7,12,14-15H2,1-2H3,(H,29,30)/t18-,26?/m0/s1
InChIKeyUIMMIHAVTDQTFI-MDYZWHIJSA-N
XLogP5.58
TPSA74.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide (CID 170110199) is N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccc(F)cc2[nH]1)[C@H]1CCCC(S)(NCc2oc3ccccc3c2C)C1.
What is the InChIKey of N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is UIMMIHAVTDQTFI-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-3-31(25(32)24-29-20-11-10-17(27)13-21(20)30-24)18-7-6-12-26(34,14-18)28-15-23-16(2)19-8-4-5-9-22(19)33-23/h4-5,8-11,13,18,28,34H,3,6-7,12,14-15H2,1-2H3,(H,29,30)/t18-,26?/m0/s1.
What are the key properties of N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide?
N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 170110199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).