N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide

C23H24N3OS+ — CID 9118982

IUPACN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C23H23N3OS/c27-22(21-12-7-14-24-23(21)28-20-10-5-2-6-11-20)25-19-13-15-26(17-19)16-18-8-3-1-4-9-18/h1-12,14,19H,13,15-17H2,(H,25,27)/p+1/t19-/m0/s1
InChIKeyYCVSONCWWOBJLX-IBGZPJMESA-O
MW390.53 g/mol
LogP2.82
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide

N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 9118982) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID9118982
Molecular FormulaC23H24N3OS+
Molecular Weight390.53 g/mol
Exact Mass390.16
IUPAC NameN-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C23H23N3OS/c27-22(21-12-7-14-24-23(21)28-20-10-5-2-6-11-20)25-19-13-15-26(17-19)16-18-8-3-1-4-9-18/h1-12,14,19H,13,15-17H2,(H,25,27)/p+1/t19-/m0/s1
InChIKeyYCVSONCWWOBJLX-IBGZPJMESA-O
XLogP2.82
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (CID 9118982) is N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is YCVSONCWWOBJLX-IBGZPJMESA-O. The full InChI is InChI=1S/C23H23N3OS/c27-22(21-12-7-14-24-23(21)28-20-10-5-2-6-11-20)25-19-13-15-26(17-19)16-18-8-3-1-4-9-18/h1-12,14,19H,13,15-17H2,(H,25,27)/p+1/t19-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 9118982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).