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

C23H30ClN3O4S — CID 142905786

IUPAC2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
SMILESCOC(Cc1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)=O)c(Cl)c2)cn1)OC
InChIInChI=1S/C23H30ClN3O4S/c1-30-22(31-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(32(3)29)19(24)11-16/h8-9,11,13-15,18,22H,4-7,10,12H2,1-3H3,(H,26,27,28)
InChIKeyKHVSWVWVPQTQDL-UHFFFAOYSA-N
MW480.03 g/mol
LogP4.33
Rot. Bonds10

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

2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide (PubChem CID 142905786) 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-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
PubChem CID142905786
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
SMILESCOC(Cc1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)=O)c(Cl)c2)cn1)OC
InChIInChI=1S/C23H30ClN3O4S/c1-30-22(31-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(32(3)29)19(24)11-16/h8-9,11,13-15,18,22H,4-7,10,12H2,1-3H3,(H,26,27,28)
InChIKeyKHVSWVWVPQTQDL-UHFFFAOYSA-N
XLogP4.33
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(1,2-dihydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 142905796
2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
CID 142905752
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
CID 67482684
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
CID 174478253
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 10345068
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-3-yl)pyrazin-2-yl]propanamide
CID 67482682
(2R)-N-[5-(2-amino-1-hydroxy-2-oxoethyl)pyrazin-2-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 10322924
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide
CID 10073865

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide (CID 142905786) is 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide is COC(Cc1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)=O)c(Cl)c2)cn1)OC.
What is the InChIKey of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The InChIKey is KHVSWVWVPQTQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-30-22(31-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(32(3)29)19(24)11-16/h8-9,11,13-15,18,22H,4-7,10,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 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-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 142905786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).