3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide

C25H34N4O3S2 — CID 174556459

About 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide

3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 174556459) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 174556459
• Molecular Formula: C25H34N4O3S2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.21
• IUPAC Name: 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C25H34N4O3S2/c1-3-23(29-15-13-28(2)14-16-29)34(31,32)21-10-8-20(9-11-21)22(18-19-6-4-5-7-19)24(30)27-25-26-12-17-33-25/h3,8-12,17,19,22-23H,1,4-7,13-16,18H2,2H3,(H,26,27,30)
• InChIKey: ZCFGRIRHBWIDIT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide (CID 174556459) is 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide is C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1.

What is the InChIKey of 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is ZCFGRIRHBWIDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2/c1-3-23(29-15-13-28(2)14-16-29)34(31,32)21-10-8-20(9-11-21)22(18-19-6-4-5-7-19)24(30)27-25-26-12-17-33-25/h3,8-12,17,19,22-23H,1,4-7,13-16,18H2,2H3,(H,26,27,30).

What are the key properties of 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide?

3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 502.71 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-2-[4-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 174556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).