1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C21H24N6OS — CID 2947461

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N6OS/c1-25-21(22-23-24-25)29-16-19(28)26-12-14-27(15-13-26)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,12-16H2,1H3
InChIKeyLPBIJFQAHFZCPC-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.24
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2947461) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2947461
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N6OS/c1-25-21(22-23-24-25)29-16-19(28)26-12-14-27(15-13-26)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,12-16H2,1H3
InChIKeyLPBIJFQAHFZCPC-UHFFFAOYSA-N
XLogP2.24
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 645779
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9261962
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 654690
1-benzyl-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 851622
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 9439245
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9505208
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-phenethyl-acetamide
CID 652875
N-Benzyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1076019
2-(1-benzyltetrazol-5-yl)sulfanyl-N-cyclohexylacetamide
CID 1508512
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791341
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791272

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2947461) is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is LPBIJFQAHFZCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-25-21(22-23-24-25)29-16-19(28)26-12-14-27(15-13-26)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,12-16H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 408.53 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2947461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).