3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one

C27H33N5O2S2 — CID 3615668

About 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one

3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one (PubChem CID 3615668) has the molecular formula C27H33N5O2S2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one
• PubChem CID: 3615668
• Molecular Formula: C27H33N5O2S2
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one
• SMILES: CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)CCC1CCCC1
• InChI: InChI=1S/C27H33N5O2S2/c1-20-18-30(15-16-31(20)24(33)14-13-21-8-5-6-9-21)25(34)19-36-27-29-28-26(23-12-7-17-35-23)32(27)22-10-3-2-4-11-22/h2-4,7,10-12,17,20-21H,5-6,8-9,13-16,18-19H2,1H3
• InChIKey: RFSXLQSHLLNQHW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one (CID 3615668) is 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one is CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)CCC1CCCC1.

What is the InChIKey of 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one?

The InChIKey is RFSXLQSHLLNQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S2/c1-20-18-30(15-16-31(20)24(33)14-13-21-8-5-6-9-21)25(34)19-36-27-29-28-26(23-12-7-17-35-23)32(27)22-10-3-2-4-11-22/h2-4,7,10-12,17,20-21H,5-6,8-9,13-16,18-19H2,1H3.

What are the key properties of 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one?

3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 523.73 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3615668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).