(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

C23H28F2N4O5S3 — CID 87324939

About (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 87324939) has the molecular formula C23H28F2N4O5S3 and a molecular weight of 574.70 g/mol. Its IUPAC name is (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
• PubChem CID: 87324939
• Molecular Formula: C23H28F2N4O5S3
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.12
• IUPAC Name: (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
• SMILES: CN1CCN(S(=O)(=O)c2cnc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(C)(=O)=O)cc3)s2)CC1
• InChI: InChI=1S/C23H28F2N4O5S3/c1-28-7-9-29(10-8-28)37(33,34)21-14-26-23(35-21)27-22(30)18(11-15-12-19(24)20(25)13-15)16-3-5-17(6-4-16)36(2,31)32/h3-6,11,14-15,19-20H,7-10,12-13H2,1-2H3,(H,26,27,30)/b18-11+/t15?,19-,20+
• InChIKey: CDURXHCBVYEKHB-CDYBZULKSA-N
• XLogP: 2.59
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 87324939) is (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CN1CCN(S(=O)(=O)c2cnc(NC(=O)/C(=C/C3C[C@@H](F)[C@@H](F)C3)c3ccc(S(C)(=O)=O)cc3)s2)CC1.

What is the InChIKey of (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

The InChIKey is CDURXHCBVYEKHB-CDYBZULKSA-N. The full InChI is InChI=1S/C23H28F2N4O5S3/c1-28-7-9-29(10-8-28)37(33,34)21-14-26-23(35-21)27-22(30)18(11-15-12-19(24)20(25)13-15)16-3-5-17(6-4-16)36(2,31)32/h3-6,11,14-15,19-20H,7-10,12-13H2,1-2H3,(H,26,27,30)/b18-11+/t15?,19-,20+.

What are the key properties of (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?

(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 574.70 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 87324939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).