N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide

C26H27N5O2 — CID 155602429

IUPACN-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
SMILES[C-]#[N+]c1ccc2nc(C(=O)N(CC)[C@H]3CCC[C@@H](NCc4cc5ccccc5o4)C3)[nH]c2c1
InChIInChI=1S/C26H27N5O2/c1-3-31(26(32)25-29-22-12-11-18(27-2)15-23(22)30-25)20-9-6-8-19(14-20)28-16-21-13-17-7-4-5-10-24(17)33-21/h4-5,7,10-13,15,19-20,28H,3,6,8-9,14,16H2,1H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyVSODCMXWJASUTG-UXHICEINSA-N
MW441.54 g/mol
LogP5.42
Rot. Bonds6

About N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide

N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide (PubChem CID 155602429) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
PubChem CID155602429
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
SMILES[C-]#[N+]c1ccc2nc(C(=O)N(CC)[C@H]3CCC[C@@H](NCc4cc5ccccc5o4)C3)[nH]c2c1
InChIInChI=1S/C26H27N5O2/c1-3-31(26(32)25-29-22-12-11-18(27-2)15-23(22)30-25)20-9-6-8-19(14-20)28-16-21-13-17-7-4-5-10-24(17)33-21/h4-5,7,10-13,15,19-20,28H,3,6,8-9,14,16H2,1H3,(H,29,30)/t19-,20+/m1/s1
InChIKeyVSODCMXWJASUTG-UXHICEINSA-N
XLogP5.42
TPSA78.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
CID 135171332
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170990
6-amino-N-ethyl-N-[(1S,3R)-3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135156911
CID 174100463
CID 174100463
6-azido-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 135171103
N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 170109158
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135156790
N-ethyl-N-[(1S,3R)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 135171280
N-ethyl-N-[3-[(3-methyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 135171283
N-ethyl-6-nitro-N-[3-[(4-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110901
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide (CID 155602429) is N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide is [C-]#[N+]c1ccc2nc(C(=O)N(CC)[C@H]3CCC[C@@H](NCc4cc5ccccc5o4)C3)[nH]c2c1.
What is the InChIKey of N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide?
The InChIKey is VSODCMXWJASUTG-UXHICEINSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-3-31(26(32)25-29-22-12-11-18(27-2)15-23(22)30-25)20-9-6-8-19(14-20)28-16-21-13-17-7-4-5-10-24(17)33-21/h4-5,7,10-13,15,19-20,28H,3,6,8-9,14,16H2,1H3,(H,29,30)/t19-,20+/m1/s1.
What are the key properties of N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide?
N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 155602429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).