(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

C24H34NO6PS2 — CID 58266197

IUPAC(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(Cc1csc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC
InChIInChI=1S/C24H34NO6PS2/c1-4-30-32(27,31-5-2)16-20-17-33-24(25-20)15-23(26)22(14-18-8-6-7-9-18)19-10-12-21(13-11-19)34(3,28)29/h10-13,17-18,22H,4-9,14-16H2,1-3H3
InChIKeyGCEDIDJKYHWCJO-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.79
Rot. Bonds13

About (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 58266197) has the molecular formula C24H34NO6PS2 and a molecular weight of 527.65 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID58266197
Molecular FormulaC24H34NO6PS2
Molecular Weight527.65 g/mol
Exact Mass527.16
IUPAC Name(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(Cc1csc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC
InChIInChI=1S/C24H34NO6PS2/c1-4-30-32(27,31-5-2)16-20-17-33-24(25-20)15-23(26)22(14-18-8-6-7-9-18)19-10-12-21(13-11-19)34(3,28)29/h10-13,17-18,22H,4-9,14-16H2,1-3H3
InChIKeyGCEDIDJKYHWCJO-UHFFFAOYSA-N
XLogP5.79
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
CID 161032181
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
CID 161031056
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 59649354
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 58286727
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606774
2-cyclohexyl-4-(diethoxyphosphorylmethyl)-1,3-thiazole
CID 154793219
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (CID 58266197) is (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is CCOP(=O)(Cc1csc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)n1)OCC.
What is the InChIKey of (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is GCEDIDJKYHWCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO6PS2/c1-4-30-32(27,31-5-2)16-20-17-33-24(25-20)15-23(26)22(14-18-8-6-7-9-18)19-10-12-21(13-11-19)34(3,28)29/h10-13,17-18,22H,4-9,14-16H2,1-3H3.
What are the key properties of (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 527.65 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 58266197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).