(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine

C28H40N3O6PS4 — CID 161031056

About (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine (PubChem CID 161031056) has the molecular formula C28H40N3O6PS4 and a molecular weight of 673.88 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
• PubChem CID: 161031056
• Molecular Formula: C28H40N3O6PS4
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.15
• IUPAC Name: (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
• SMILES: CCOP(=O)(CSc1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)OCC.Cc1cnc(N)s1
• InChI: InChI=1S/C24H34NO6PS3.C4H6N2S/c1-4-30-32(27,31-5-2)17-33-24-16-25-23(34-24)15-22(26)21(14-18-8-6-7-9-18)19-10-12-20(13-11-19)35(3,28)29;1-3-2-6-4(5)7-3/h10-13,16,18,21H,4-9,14-15,17H2,1-3H3;2H,1H3,(H2,5,6)
• InChIKey: TZPUDVBDMUDDJO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine?

The IUPAC name of (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) is (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine?

The canonical SMILES for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine is CCOP(=O)(CSc1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)OCC.Cc1cnc(N)s1.

What is the InChIKey of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine?

The InChIKey is TZPUDVBDMUDDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO6PS3.C4H6N2S/c1-4-30-32(27,31-5-2)17-33-24-16-25-23(34-24)15-22(26)21(14-18-8-6-7-9-18)19-10-12-20(13-11-19)35(3,28)29;1-3-2-6-4(5)7-3/h10-13,16,18,21H,4-9,14-15,17H2,1-3H3;2H,1H3,(H2,5,6).

What are the key properties of (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine?

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine has a molecular weight of 673.88 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 161031056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).