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

C25H30F2N4O5S3 — CID 123302367

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

2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 123302367) has the molecular formula C25H30F2N4O5S3 and a molecular weight of 600.74 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 123302367
• Molecular Formula: C25H30F2N4O5S3
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.13
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CN1CCN(S(=O)(=O)c2cnc(NC(=O)C(=CC3C[C@@H](F)[C@@H](F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1
• InChI: InChI=1S/C25H30F2N4O5S3/c1-30-8-10-31(11-9-30)39(35,36)23-15-28-25(37-23)29-24(32)20(12-16-13-21(26)22(27)14-16)17-2-4-18(5-3-17)38(33,34)19-6-7-19/h2-5,12,15-16,19,21-22H,6-11,13-14H2,1H3,(H,28,29,32)/t16?,21-,22+
• InChIKey: COQPJCZDFADAPC-WKRVNPTQSA-N
• XLogP: 3.12
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	3.12
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 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide (CID 123302367) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is CN1CCN(S(=O)(=O)c2cnc(NC(=O)C(=CC3C[C@@H](F)[C@@H](F)C3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)CC1.

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

The InChIKey is COQPJCZDFADAPC-WKRVNPTQSA-N. The full InChI is InChI=1S/C25H30F2N4O5S3/c1-30-8-10-31(11-9-30)39(35,36)23-15-28-25(37-23)29-24(32)20(12-16-13-21(26)22(27)14-16)17-2-4-18(5-3-17)38(33,34)19-6-7-19/h2-5,12,15-16,19,21-22H,6-11,13-14H2,1H3,(H,28,29,32)/t16?,21-,22+.

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

2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 600.74 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 123302367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).