3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane

C27H37ClN8O — CID 158129342

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane (PubChem CID 158129342) has the molecular formula C27H37ClN8O and a molecular weight of 525.10 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane
• PubChem CID: 158129342
• Molecular Formula: C27H37ClN8O
• Molecular Weight: 525.10 g/mol
• Exact Mass: 524.28
• IUPAC Name: 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane
• SMILES: C.Cn1nnc(-c2ccc(NC3CCN(C(=O)CCN4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2)n1
• InChI: InChI=1S/C26H33ClN8O.CH4/c1-32-30-26(29-31-32)20-2-6-22(7-3-20)28-23-10-14-35(15-11-23)25(36)12-13-33-16-18-34(19-17-33)24-8-4-21(27)5-9-24;/h2-9,23,28H,10-19H2,1H3;1H4
• InChIKey: FSOQLSWKARZMIO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.10
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane?

The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane (CID 158129342) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane.

What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane?

The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane is C.Cn1nnc(-c2ccc(NC3CCN(C(=O)CCN4CCN(c5ccc(Cl)cc5)CC4)CC3)cc2)n1.

What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane?

The InChIKey is FSOQLSWKARZMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O.CH4/c1-32-30-26(29-31-32)20-2-6-22(7-3-20)28-23-10-14-35(15-11-23)25(36)12-13-33-16-18-34(19-17-33)24-8-4-21(27)5-9-24;/h2-9,23,28H,10-19H2,1H3;1H4.

What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane?

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 525.10 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(2-methyltetrazol-5-yl)anilino]piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 158129342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).