2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide

C21H23ClN4O3S — CID 142905752

IUPAC2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
SMILESCS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C#N)cn2)cc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-30(29)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)26-20-12-24-17(11-25-20)18(27)10-23/h6-7,9,11-13,15,18,27H,2-5,8H2,1H3,(H,25,26,28)
InChIKeyCTYPCUHEUVYDGI-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.73
Rot. Bonds7

About 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide

2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide (PubChem CID 142905752) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
PubChem CID142905752
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
SMILESCS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C#N)cn2)cc1Cl
InChIInChI=1S/C21H23ClN4O3S/c1-30(29)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)26-20-12-24-17(11-25-20)18(27)10-23/h6-7,9,11-13,15,18,27H,2-5,8H2,1H3,(H,25,26,28)
InChIKeyCTYPCUHEUVYDGI-UHFFFAOYSA-N
XLogP3.73
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide (CID 142905752) is 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide is CS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C#N)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide?
The InChIKey is CTYPCUHEUVYDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-30(29)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)26-20-12-24-17(11-25-20)18(27)10-23/h6-7,9,11-13,15,18,27H,2-5,8H2,1H3,(H,25,26,28).
What are the key properties of 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide?
2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide has a molecular weight of 446.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide is sourced from PubChem (CID 142905752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).