2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

C22H23N3O2S — CID 55958968

IUPAC2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SC2CCCC2)c1
InChIInChI=1S/C22H23N3O2S/c1-3-16-8-6-9-17(14-16)24-20(26)15-25(2)22(27)19-12-7-13-23-21(19)28-18-10-4-5-11-18/h1,6-9,12-14,18H,4-5,10-11,15H2,2H3,(H,24,26)
InChIKeyJTSFYJPWKLSVKA-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.81
Rot. Bonds6

About 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (PubChem CID 55958968) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
PubChem CID55958968
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SC2CCCC2)c1
InChIInChI=1S/C22H23N3O2S/c1-3-16-8-6-9-17(14-16)24-20(26)15-25(2)22(27)19-12-7-13-23-21(19)28-18-10-4-5-11-18/h1,6-9,12-14,18H,4-5,10-11,15H2,2H3,(H,24,26)
InChIKeyJTSFYJPWKLSVKA-UHFFFAOYSA-N
XLogP3.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55958188
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55330536
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
2-cyclopentylsulfanyl-N-(3-propoxyphenyl)pyridine-3-carboxamide
CID 55873414
N-(3-ethynylphenyl)-2-[methyl-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]amino]acetamide
CID 55835941
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55960356
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (CID 55958968) is 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2SC2CCCC2)c1.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is JTSFYJPWKLSVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-16-8-6-9-17(14-16)24-20(26)15-25(2)22(27)19-12-7-13-23-21(19)28-18-10-4-5-11-18/h1,6-9,12-14,18H,4-5,10-11,15H2,2H3,(H,24,26).
What are the key properties of 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 55958968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).