(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

C23H26F2N2O5S2 — CID 87325203

About (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 87325203) has the molecular formula C23H26F2N2O5S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
• PubChem CID: 87325203
• Molecular Formula: C23H26F2N2O5S2
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.13
• IUPAC Name: (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
• SMILES: CC1(C)OCC(c2csc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(C)(=O)=O)cc3)n2)O1
• InChI: InChI=1S/C23H26F2N2O5S2/c1-23(2)31-11-20(32-23)19-12-33-22(26-19)27-21(28)16(8-13-9-17(24)18(25)10-13)14-4-6-15(7-5-14)34(3,29)30/h4-8,12-13,17-18,20H,9-11H2,1-3H3,(H,26,27,28)/b16-8+/t13?,17-,18+,20?
• InChIKey: GVBNQJPOIAVXOO-AHSJPSQNSA-N
• XLogP: 4.48
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.48
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 (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 87325203) is (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CC1(C)OCC(c2csc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(C)(=O)=O)cc3)n2)O1.

What is the InChIKey of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The InChIKey is GVBNQJPOIAVXOO-AHSJPSQNSA-N. The full InChI is InChI=1S/C23H26F2N2O5S2/c1-23(2)31-11-20(32-23)19-12-33-22(26-19)27-21(28)16(8-13-9-17(24)18(25)10-13)14-4-6-15(7-5-14)34(3,29)30/h4-8,12-13,17-18,20H,9-11H2,1-3H3,(H,26,27,28)/b16-8+/t13?,17-,18+,20?.

What are the key properties of (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 512.60 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 87325203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).