(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane

C24H37N2O7PS2 — CID 158673453

IUPAC(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
SMILESC.CCOP(=O)(OCC)C(O)c1csc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H33N2O7PS2.CH4/c1-4-31-33(28,32-5-2)22(27)20-15-34-23(24-20)25-21(26)19(14-16-8-6-7-9-16)17-10-12-18(13-11-17)35(3,29)30;/h10-13,15-16,19,22,27H,4-9,14H2,1-3H3,(H,24,25,26);1H4/t19-,22?;/m1./s1
InChIKeyIEFPFCSWIRCWOM-AQURJOKPSA-N
MW560.68 g/mol
LogP5.74
Rot. Bonds12

About (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane

(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane (PubChem CID 158673453) has the molecular formula C24H37N2O7PS2 and a molecular weight of 560.68 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane.

Molecular Properties

Compound Name(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
PubChem CID158673453
Molecular FormulaC24H37N2O7PS2
Molecular Weight560.68 g/mol
Exact Mass560.18
IUPAC Name(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
SMILESC.CCOP(=O)(OCC)C(O)c1csc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H33N2O7PS2.CH4/c1-4-31-33(28,32-5-2)22(27)20-15-34-23(24-20)25-21(26)19(14-16-8-6-7-9-16)17-10-12-18(13-11-17)35(3,29)30;/h10-13,15-16,19,22,27H,4-9,14H2,1-3H3,(H,24,25,26);1H4/t19-,22?;/m1./s1
InChIKeyIEFPFCSWIRCWOM-AQURJOKPSA-N
XLogP5.74
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
(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
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250
[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174372074
ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 54387059
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
2-(4-butylsulfonylphenyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 22315127
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane?
The IUPAC name of (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane (CID 158673453) is (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane.
What is the SMILES notation for (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane?
The canonical SMILES for (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane is C.CCOP(=O)(OCC)C(O)c1csc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane?
The InChIKey is IEFPFCSWIRCWOM-AQURJOKPSA-N. The full InChI is InChI=1S/C23H33N2O7PS2.CH4/c1-4-31-33(28,32-5-2)22(27)20-15-34-23(24-20)25-21(26)19(14-16-8-6-7-9-16)17-10-12-18(13-11-17)35(3,29)30;/h10-13,15-16,19,22,27H,4-9,14H2,1-3H3,(H,24,25,26);1H4/t19-,22?;/m1./s1.
What are the key properties of (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane?
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane has a molecular weight of 560.68 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane is sourced from PubChem (CID 158673453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).