N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H19N3OS — CID 38442154

IUPACN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-11-13-8-10-20(12-13)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyAOGYYDILLMNCNS-ZDUSSCGKSA-N
MW313.43 g/mol
LogP3.00
Rot. Bonds4

About N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 38442154) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID38442154
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-11-13-8-10-20(12-13)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyAOGYYDILLMNCNS-ZDUSSCGKSA-N
XLogP3.00
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
CID 46403357
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
N-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 60614096
2-methyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 38442503
2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
3-ethynyl-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 167781608
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
2-[2-(dimethylamino)-2-oxoethoxy]-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 46441531
5-bromo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 35201071
6-oxo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-1H-pyridazine-3-carboxamide
CID 38442945

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 38442154) is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc[nH]c1=S.
What is the InChIKey of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is AOGYYDILLMNCNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-11-13-8-10-20(12-13)14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2,(H,18,22)(H,19,21)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 38442154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).