2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C21H26N2O2S — CID 77080521

IUPAC2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)N(Cc1cccc(SC)c1)C(C)C)CCC2
InChIInChI=1S/C21H26N2O2S/c1-14(2)23(13-15-7-5-9-17(11-15)26-4)21(24)18-12-16-8-6-10-19(16)22-20(18)25-3/h5,7,9,11-12,14H,6,8,10,13H2,1-4H3
InChIKeyPSUHSXOUALZBHH-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.35
Rot. Bonds6

About 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 77080521) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID77080521
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESCOc1nc2c(cc1C(=O)N(Cc1cccc(SC)c1)C(C)C)CCC2
InChIInChI=1S/C21H26N2O2S/c1-14(2)23(13-15-7-5-9-17(11-15)26-4)21(24)18-12-16-8-6-10-19(16)22-20(18)25-3/h5,7,9,11-12,14H,6,8,10,13H2,1-4H3
InChIKeyPSUHSXOUALZBHH-UHFFFAOYSA-N
XLogP4.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 156609275
cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 131892049
2-(2-methylsulfanylphenoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 63649585
S-phenyl N-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbamothioate
CID 19357149
N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99947871
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 72862412
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
CID 131903162
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 72850348
[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 97113772
4-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
CID 70767057
(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 95862321

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 77080521) is 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is COc1nc2c(cc1C(=O)N(Cc1cccc(SC)c1)C(C)C)CCC2.
What is the InChIKey of 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is PSUHSXOUALZBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(2)23(13-15-7-5-9-17(11-15)26-4)21(24)18-12-16-8-6-10-19(16)22-20(18)25-3/h5,7,9,11-12,14H,6,8,10,13H2,1-4H3.
What are the key properties of 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 77080521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).