(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide

C24H35N2O6PS2 — CID 59649373

IUPAC(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
SMILESCCOP(=O)(CCc1csc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC
InChIInChI=1S/C24H35N2O6PS2/c1-4-31-33(28,32-5-2)15-14-20-17-34-24(25-20)26-23(27)22(16-18-8-6-7-9-18)19-10-12-21(13-11-19)35(3,29)30/h10-13,17-18,22H,4-9,14-16H2,1-3H3,(H,25,26,27)
InChIKeyNPJICLMJVMOTGO-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.66
Rot. Bonds13

About (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide

(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide (PubChem CID 59649373) has the molecular formula C24H35N2O6PS2 and a molecular weight of 542.66 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
PubChem CID59649373
Molecular FormulaC24H35N2O6PS2
Molecular Weight542.66 g/mol
Exact Mass542.17
IUPAC Name(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
SMILESCCOP(=O)(CCc1csc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC
InChIInChI=1S/C24H35N2O6PS2/c1-4-31-33(28,32-5-2)15-14-20-17-34-24(25-20)26-23(27)22(16-18-8-6-7-9-18)19-10-12-21(13-11-19)35(3,29)30/h10-13,17-18,22H,4-9,14-16H2,1-3H3,(H,25,26,27)
InChIKeyNPJICLMJVMOTGO-UHFFFAOYSA-N
XLogP5.66
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 59649354
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266197
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
(2R)-4-cyclopentyl-N-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606655
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606774
[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174374218
2-[2-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 22467914

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide (CID 59649373) is (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide is CCOP(=O)(CCc1csc(NC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC.
What is the InChIKey of (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
The InChIKey is NPJICLMJVMOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2O6PS2/c1-4-31-33(28,32-5-2)15-14-20-17-34-24(25-20)26-23(27)22(16-18-8-6-7-9-18)19-10-12-21(13-11-19)35(3,29)30/h10-13,17-18,22H,4-9,14-16H2,1-3H3,(H,25,26,27).
What are the key properties of (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide?
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide has a molecular weight of 542.66 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 59649373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).