3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H17ClN8OS — CID 169343883

About 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343883) has the molecular formula C19H17ClN8OS and a molecular weight of 440.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
• PubChem CID: 169343883
• Molecular Formula: C19H17ClN8OS
• Molecular Weight: 440.92 g/mol
• Exact Mass: 440.09
• IUPAC Name: 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1nn[nH]n1
• InChI: InChI=1S/C19H17ClN8OS/c20-15-10-14(22-12-13(11-21)18-23-25-26-24-18)3-4-16(15)27-5-7-28(8-6-27)19(29)17-2-1-9-30-17/h1-4,9-10,12,22H,5-8H2,(H,23,24,25,26)
• InChIKey: LHMDMEXTLOEVID-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.92
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The IUPAC name of 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343883) is 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The canonical SMILES for 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1nn[nH]n1.

What is the InChIKey of 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The InChIKey is LHMDMEXTLOEVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8OS/c20-15-10-14(22-12-13(11-21)18-23-25-26-24-18)3-4-16(15)27-5-7-28(8-6-27)19(29)17-2-1-9-30-17/h1-4,9-10,12,22H,5-8H2,(H,23,24,25,26).

What are the key properties of 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 440.92 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).