6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide

C24H26N4O2S — CID 176510283

IUPAC6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCC[C@@H]3CCC[C@@H]32)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C24H26N4O2S/c1-25-23(29)16-12-19(27-24(30)18-14-31-21-10-3-2-8-17(18)21)22(26-13-16)28-11-5-7-15-6-4-9-20(15)28/h2-3,8,10,12-15,20H,4-7,9,11H2,1H3,(H,25,29)(H,27,30)/t15-,20-/m0/s1
InChIKeyQQSGHAONZZGQFL-YWZLYKJASA-N
MW434.57 g/mol
LogP4.68
Rot. Bonds4

About 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide

6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide (PubChem CID 176510283) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide
PubChem CID176510283
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCC[C@@H]3CCC[C@@H]32)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C24H26N4O2S/c1-25-23(29)16-12-19(27-24(30)18-14-31-21-10-3-2-8-17(18)21)22(26-13-16)28-11-5-7-15-6-4-9-20(15)28/h2-3,8,10,12-15,20H,4-7,9,11H2,1H3,(H,25,29)(H,27,30)/t15-,20-/m0/s1
InChIKeyQQSGHAONZZGQFL-YWZLYKJASA-N
XLogP4.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide with MolForge

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Related Compounds

5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
CID 167512183
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide
CID 176510090
N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-1-benzothiophene-3-carboxamide
CID 112846041
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 167512078
5-(1-benzothiophene-3-carbonylamino)-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510273
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512110
5-(1-benzothiophene-3-carbonylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510190
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide
CID 176510067
5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
CID 176510250
N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 124885406

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide (CID 176510283) is 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCC[C@@H]3CCC[C@@H]32)c(NC(=O)c2csc3ccccc23)c1.
What is the InChIKey of 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide?
The InChIKey is QQSGHAONZZGQFL-YWZLYKJASA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-25-23(29)16-12-19(27-24(30)18-14-31-21-10-3-2-8-17(18)21)22(26-13-16)28-11-5-7-15-6-4-9-20(15)28/h2-3,8,10,12-15,20H,4-7,9,11H2,1H3,(H,25,29)(H,27,30)/t15-,20-/m0/s1.
What are the key properties of 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide?
6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 176510283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).