1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C25H29N5O2S2 — CID 42742784

About 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 42742784) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 42742784
• Molecular Formula: C25H29N5O2S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.18
• IUPAC Name: 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)C1CC1
• InChI: InChI=1S/C25H29N5O2S2/c1-18-17-28(13-14-29(18)24(32)19-11-12-19)22(31)10-6-16-34-25-27-26-23(21-9-5-15-33-21)30(25)20-7-3-2-4-8-20/h2-5,7-9,15,18-19H,6,10-14,16-17H2,1H3
• InChIKey: KHUHXBDPGXFKTJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 42742784) is 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)C1CC1.

What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The InChIKey is KHUHXBDPGXFKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c1-18-17-28(13-14-29(18)24(32)19-11-12-19)22(31)10-6-16-34-25-27-26-23(21-9-5-15-33-21)30(25)20-7-3-2-4-8-20/h2-5,7-9,15,18-19H,6,10-14,16-17H2,1H3.

What are the key properties of 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 495.67 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 42742784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).