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

C26H26N6OS — CID 2198213

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N6OS/c33-24(20-34-26-27-28-29-32(26)23-14-8-3-9-15-23)30-16-18-31(19-17-30)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2
InChIKeyBEZVUBUOVCOWNL-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.69
Rot. Bonds7

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

1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2198213) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2198213
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N6OS/c33-24(20-34-26-27-28-29-32(26)23-14-8-3-9-15-23)30-16-18-31(19-17-30)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2
InChIKeyBEZVUBUOVCOWNL-UHFFFAOYSA-N
XLogP3.69
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
CID 60620194
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 980305
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 30758310

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2198213) is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is BEZVUBUOVCOWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c33-24(20-34-26-27-28-29-32(26)23-14-8-3-9-15-23)30-16-18-31(19-17-30)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 470.60 g/mol, XLogP of 3.69, 7 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-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2198213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).