1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone

C29H31N7OS2 — CID 161080019

About 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone

1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone (PubChem CID 161080019) has the molecular formula C29H31N7OS2 and a molecular weight of 557.75 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone
• PubChem CID: 161080019
• Molecular Formula: C29H31N7OS2
• Molecular Weight: 557.75 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone
• SMILES: CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(CC(=O)c4ccccc4C)cc3s2)CC1
• InChI: InChI=1S/C29H31N7OS2/c1-3-25(28-31-32-33-36(28)19-22-8-6-16-38-22)34-12-14-35(15-13-34)29-30-24-11-10-21(18-27(24)39-29)17-26(37)23-9-5-4-7-20(23)2/h4-11,16,18,25H,3,12-15,17,19H2,1-2H3
• InChIKey: UFUFGAVXXGOXEX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone?

The IUPAC name of 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone (CID 161080019) is 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone.

What is the SMILES notation for 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone?

The canonical SMILES for 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(CC(=O)c4ccccc4C)cc3s2)CC1.

What is the InChIKey of 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone?

The InChIKey is UFUFGAVXXGOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS2/c1-3-25(28-31-32-33-36(28)19-22-8-6-16-38-22)34-12-14-35(15-13-34)29-30-24-11-10-21(18-27(24)39-29)17-26(37)23-9-5-4-7-20(23)2/h4-11,16,18,25H,3,12-15,17,19H2,1-2H3.

What are the key properties of 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone?

1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone has a molecular weight of 557.75 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-2-[2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]ethanone is sourced from PubChem (CID 161080019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).