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

C21H21N7OS — CID 649095

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)n2)cc1
InChIInChI=1S/C21H21N7OS/c1-15-6-8-16(9-7-15)20-23-25-28(24-20)14-19(29)26-10-12-27(13-11-26)21-22-17-4-2-3-5-18(17)30-21/h2-9H,10-14H2,1H3
InChIKeyDYBJEENSHIKXKH-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.61
Rot. Bonds4

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

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 649095) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID649095
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)n2)cc1
InChIInChI=1S/C21H21N7OS/c1-15-6-8-16(9-7-15)20-23-25-28(24-20)14-19(29)26-10-12-27(13-11-26)21-22-17-4-2-3-5-18(17)30-21/h2-9H,10-14H2,1H3
InChIKeyDYBJEENSHIKXKH-UHFFFAOYSA-N
XLogP2.61
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 649095) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3CCN(c4nc5ccccc5s4)CC3)n2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is DYBJEENSHIKXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-15-6-8-16(9-7-15)20-23-25-28(24-20)14-19(29)26-10-12-27(13-11-26)21-22-17-4-2-3-5-18(17)30-21/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 419.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 649095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).