2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide

C22H27N3OS — CID 56556209

IUPAC2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccnc3SC3CCCC3)cc2)C1
InChIInChI=1S/C22H27N3OS/c1-16-12-14-25(15-16)18-10-8-17(9-11-18)24-21(26)20-7-4-13-23-22(20)27-19-5-2-3-6-19/h4,7-11,13,16,19H,2-3,5-6,12,14-15H2,1H3,(H,24,26)
InChIKeyJKFWEIYLMNNZDJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.21
Rot. Bonds5

About 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide

2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide (PubChem CID 56556209) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
PubChem CID56556209
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccnc3SC3CCCC3)cc2)C1
InChIInChI=1S/C22H27N3OS/c1-16-12-14-25(15-16)18-10-8-17(9-11-18)24-21(26)20-7-4-13-23-22(20)27-19-5-2-3-6-19/h4,7-11,13,16,19H,2-3,5-6,12,14-15H2,1H3,(H,24,26)
InChIKeyJKFWEIYLMNNZDJ-UHFFFAOYSA-N
XLogP5.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
2-cyclopentylsulfanyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 55876154
(2-cyclopentylsulfanyl-3-pyridinyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 51966370
2-(dimethylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridine-3-carboxamide
CID 110299291
2-cyclopentylsulfanyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 55875231
2-cyclopentylsulfanyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyridine-3-carboxamide
CID 55873136
2-cyclopentylsulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 55871239
2-cyclopentylsulfanyl-N-(3-propoxyphenyl)pyridine-3-carboxamide
CID 55873414
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 56556157
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-cyclopentylsulfanylpyridine-3-carboxamide
CID 55872578
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
N-(5-bromo-2-pyridinyl)-2-cyclopentylsulfanylpyridine-3-carboxamide
CID 55874481

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide (CID 56556209) is 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide is CC1CCN(c2ccc(NC(=O)c3cccnc3SC3CCCC3)cc2)C1.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is JKFWEIYLMNNZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16-12-14-25(15-16)18-10-8-17(9-11-18)24-21(26)20-7-4-13-23-22(20)27-19-5-2-3-6-19/h4,7-11,13,16,19H,2-3,5-6,12,14-15H2,1H3,(H,24,26).
What are the key properties of 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide?
2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 56556209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).