N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H19N3OS — CID 94172282

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-14-8-10-20(12-14)11-13-5-2-1-3-6-13/h1-7,9,14H,8,10-12H2,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyOSTKCWOOZFHUFG-CQSZACIVSA-N
MW313.43 g/mol
LogP2.75
Rot. Bonds4

About N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 94172282) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID94172282
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-14-8-10-20(12-14)11-13-5-2-1-3-6-13/h1-7,9,14H,8,10-12H2,(H,18,22)(H,19,21)/t14-/m1/s1
InChIKeyOSTKCWOOZFHUFG-CQSZACIVSA-N
XLogP2.75
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 ≤ 52.75
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

N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
CID 121495614
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
N-(1-benzylpyrrolidin-3-yl)-2-bromofuran-3-carboxamide
CID 106853183
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-(1-benzylpyrrolidin-3-yl)-2-bromo-5-fluorobenzamide
CID 18156414
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 9118983
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 94172282) is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc[nH]c1=S.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is OSTKCWOOZFHUFG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-16(15-7-4-9-18-17(15)22)19-14-8-10-20(12-14)11-13-5-2-1-3-6-13/h1-7,9,14H,8,10-12H2,(H,18,22)(H,19,21)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 94172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).