3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide

C27H34N2O5S2 — CID 76674886

About 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide

3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 76674886) has the molecular formula C27H34N2O5S2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 76674886
• Molecular Formula: C27H34N2O5S2
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.19
• IUPAC Name: 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CC1(C)OC(c2csc(NC(=O)C(=CC3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)n2)C(C)(C)O1
• InChI: InChI=1S/C27H34N2O5S2/c1-26(2)23(33-27(3,4)34-26)22-16-35-25(28-22)29-24(30)21(15-17-7-5-6-8-17)18-9-11-19(12-10-18)36(31,32)20-13-14-20/h9-12,15-17,20,23H,5-8,13-14H2,1-4H3,(H,28,29,30)
• InChIKey: JHPAKCQZLIYKID-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 76674886) is 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide is CC1(C)OC(c2csc(NC(=O)C(=CC3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)n2)C(C)(C)O1.

What is the InChIKey of 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is JHPAKCQZLIYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S2/c1-26(2)23(33-27(3,4)34-26)22-16-35-25(28-22)29-24(30)21(15-17-7-5-6-8-17)18-9-11-19(12-10-18)36(31,32)20-13-14-20/h9-12,15-17,20,23H,5-8,13-14H2,1-4H3,(H,28,29,30).

What are the key properties of 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide?

3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 530.71 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 76674886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).