1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H22ClN5OS2 — CID 17476878

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 17476878) has the molecular formula C16H22ClN5OS2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 17476878
• Molecular Formula: C16H22ClN5OS2
• Molecular Weight: 399.97 g/mol
• Exact Mass: 399.10
• IUPAC Name: 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)c1nc(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)n[nH]1
• InChI: InChI=1S/C16H22ClN5OS2/c1-11(2)15-18-16(20-19-15)24-10-14(23)22-7-5-21(6-8-22)9-12-3-4-13(17)25-12/h3-4,11H,5-10H2,1-2H3,(H,18,19,20)
• InChIKey: ODCXIPZNAYMDEY-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.97
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 17476878) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)n[nH]1.

What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is ODCXIPZNAYMDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5OS2/c1-11(2)15-18-16(20-19-15)24-10-14(23)22-7-5-21(6-8-22)9-12-3-4-13(17)25-12/h3-4,11H,5-10H2,1-2H3,(H,18,19,20).

What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 399.97 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17476878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).