N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C25H28N4O2S — CID 170109158

IUPACN-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(S)(NCc2cc3ccccc3o2)C1
InChIInChI=1S/C25H28N4O2S/c1-2-29(24(30)22-14-21-20(28-22)9-6-12-26-21)18-8-5-11-25(32,15-18)27-16-19-13-17-7-3-4-10-23(17)31-19/h3-4,6-7,9-10,12-14,18,27-28,32H,2,5,8,11,15-16H2,1H3/t18-,25?/m0/s1
InChIKeyGRDOIQBCFHHKFM-CPFIQGLUSA-N
MW448.59 g/mol
LogP5.13
Rot. Bonds6

About N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 170109158) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID170109158
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(S)(NCc2cc3ccccc3o2)C1
InChIInChI=1S/C25H28N4O2S/c1-2-29(24(30)22-14-21-20(28-22)9-6-12-26-21)18-8-5-11-25(32,15-18)27-16-19-13-17-7-3-4-10-23(17)31-19/h3-4,6-7,9-10,12-14,18,27-28,32H,2,5,8,11,15-16H2,1H3/t18-,25?/m0/s1
InChIKeyGRDOIQBCFHHKFM-CPFIQGLUSA-N
XLogP5.13
TPSA74.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.13
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'}

Analyze N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 170108839
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-[3-[(3-cyclopropyl-1,2-oxazol-5-yl)methylamino]cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 135171160
N-[3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
CID 135171332
N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110199
N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 142389796
N-ethyl-N-[(1S,3R)-3-[(2-methoxy-4-pyridinyl)methylamino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 142389774
N-[(1S,3R)-3-(2,1,3-benzothiadiazol-5-ylmethylamino)cyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 155076769
N-[(1S,3R)-3-(1-benzofuran-2-ylmethylamino)cyclohexyl]-N-ethyl-6-isocyano-1H-benzimidazole-2-carboxamide
CID 155602429
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
CID 155076942

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 170109158) is N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(S)(NCc2cc3ccccc3o2)C1.
What is the InChIKey of N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is GRDOIQBCFHHKFM-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-2-29(24(30)22-14-21-20(28-22)9-6-12-26-21)18-8-5-11-25(32,15-18)27-16-19-13-17-7-3-4-10-23(17)31-19/h3-4,6-7,9-10,12-14,18,27-28,32H,2,5,8,11,15-16H2,1H3/t18-,25?/m0/s1.
What are the key properties of N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 170109158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).