2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole

C22H27N7S2 — CID 1447723

About 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 1447723) has the molecular formula C22H27N7S2 and a molecular weight of 453.64 g/mol. Its IUPAC name is 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
• PubChem CID: 1447723
• Molecular Formula: C22H27N7S2
• Molecular Weight: 453.64 g/mol
• Exact Mass: 453.18
• IUPAC Name: 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole
• SMILES: CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C22H27N7S2/c1-16(2)14-19(21-24-25-26-29(21)15-17-6-5-13-30-17)27-9-11-28(12-10-27)22-23-18-7-3-4-8-20(18)31-22/h3-8,13,16,19H,9-12,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: NKRKVGQWHSMKTE-IBGZPJMESA-N
• XLogP: 4.30
• TPSA: 62.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole (CID 1447723) is 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1.

What is the InChIKey of 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole?

The InChIKey is NKRKVGQWHSMKTE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N7S2/c1-16(2)14-19(21-24-25-26-29(21)15-17-6-5-13-30-17)27-9-11-28(12-10-27)22-23-18-7-3-4-8-20(18)31-22/h3-8,13,16,19H,9-12,14-15H2,1-2H3/t19-/m0/s1.

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

2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 453.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 1447723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).