2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide

C23H30ClN3O4S — CID 142905796

IUPAC2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
SMILESCS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C(C)(C)O)cn2)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(32(3)31)17(24)11-15/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)
InChIKeyLGOJSUCEVIESMC-UHFFFAOYSA-N
MW480.03 g/mol
LogP3.97
Rot. Bonds8

About 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide

2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide (PubChem CID 142905796) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
PubChem CID142905796
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
SMILESCS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C(C)(C)O)cn2)cc1Cl
InChIInChI=1S/C23H30ClN3O4S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(32(3)31)17(24)11-15/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29)
InChIKeyLGOJSUCEVIESMC-UHFFFAOYSA-N
XLogP3.97
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide (CID 142905796) is 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide is CS(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C(O)C(C)(C)O)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
The InChIKey is LGOJSUCEVIESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-23(2,30)21(28)18-12-26-20(13-25-18)27-22(29)16(10-14-6-4-5-7-14)15-8-9-19(32(3)31)17(24)11-15/h8-9,11-14,16,21,28,30H,4-7,10H2,1-3H3,(H,26,27,29).
What are the key properties of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 142905796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).