2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C18H24N6OS — CID 9464275

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)c1C
InChIInChI=1S/C18H24N6OS/c1-13-4-3-5-16(14(13)2)22-8-10-23(11-9-22)17(25)12-26-18-19-20-21-24(18)15-6-7-15/h3-5,15H,6-12H2,1-2H3
InChIKeyAUEATBIKJISESB-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.07
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 9464275) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID9464275
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)c1C
InChIInChI=1S/C18H24N6OS/c1-13-4-3-5-16(14(13)2)22-8-10-23(11-9-22)17(25)12-26-18-19-20-21-24(18)15-6-7-15/h3-5,15H,6-12H2,1-2H3
InChIKeyAUEATBIKJISESB-UHFFFAOYSA-N
XLogP2.07
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 9464275) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CSc3nnnn3C3CC3)CC2)c1C.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is AUEATBIKJISESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-13-4-3-5-16(14(13)2)22-8-10-23(11-9-22)17(25)12-26-18-19-20-21-24(18)15-6-7-15/h3-5,15H,6-12H2,1-2H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 372.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9464275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).