3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide

C21H26N4O4S — CID 87417676

IUPAC3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
SMILES[H]/N=C/C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)21(27)25-20-13-23-18(12-24-20)19(26)11-22/h6-9,11-14,17,19,22,26H,2-5,10H2,1H3,(H,24,25,27)/b22-11+
InChIKeyPNWWGTSPOQGMJN-SSDVNMTOSA-N
MW430.53 g/mol
LogP2.87
Rot. Bonds8

About 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide

3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 87417676) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
PubChem CID87417676
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
SMILES[H]/N=C/C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H26N4O4S/c1-30(28,29)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)21(27)25-20-13-23-18(12-24-20)19(26)11-22/h6-9,11-14,17,19,22,26H,2-5,10H2,1H3,(H,24,25,27)/b22-11+
InChIKeyPNWWGTSPOQGMJN-SSDVNMTOSA-N
XLogP2.87
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 10345068
(2R)-N-[5-(2-amino-1-hydroxy-2-oxoethyl)pyrazin-2-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 10322924
2-(3-chloro-4-methylsulfonylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
CID 85082157
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
(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-methyl-2-pyridinyl)propanamide
CID 23394564
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606774
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
(2R)-4-cyclopentyl-N-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606655
2-(3-chloro-4-methylsulfinylphenyl)-N-[5-[cyano(hydroxy)methyl]pyrazin-2-yl]-3-cyclopentylpropanamide
CID 142905752

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide (CID 87417676) is 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide is [H]/N=C/C(O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is PNWWGTSPOQGMJN-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-30(28,29)16-8-6-15(7-9-16)17(10-14-4-2-3-5-14)21(27)25-20-13-23-18(12-24-20)19(26)11-22/h6-9,11-14,17,19,22,26H,2-5,10H2,1H3,(H,24,25,27)/b22-11+.
What are the key properties of 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 87417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).