1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

C20H26ClN6S+ — CID 7389571

About 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7389571) has the molecular formula C20H26ClN6S+ and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
• PubChem CID: 7389571
• Molecular Formula: C20H26ClN6S+
• Molecular Weight: 417.99 g/mol
• Exact Mass: 417.16
• IUPAC Name: 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
• SMILES: CC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C20H25ClN6S/c1-15(2)19(20-22-23-24-27(20)14-18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3/p+1/t19-/m0/s1
• InChIKey: VBQIYMMNYXSHNU-IBGZPJMESA-O
• XLogP: 2.54
• TPSA: 51.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.99
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The IUPAC name of 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (CID 7389571) is 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The canonical SMILES for 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is CC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

The InChIKey is VBQIYMMNYXSHNU-IBGZPJMESA-O. The full InChI is InChI=1S/C20H25ClN6S/c1-15(2)19(20-22-23-24-27(20)14-18-7-4-12-28-18)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h3-7,12-13,15,19H,8-11,14H2,1-2H3/p+1/t19-/m0/s1.

What are the key properties of 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?

1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium has a molecular weight of 417.99 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7389571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).