2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C20H28N6OS — CID 27094625

IUPAC2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C20H28N6OS/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)19(27)15-28-20-21-22-23-26(20)18-7-2-3-8-18/h4-6,13,18H,2-3,7-12,14-15H2,1H3
InChIKeyWIMDSBUMLDYXQT-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.53
Rot. Bonds6

About 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 27094625) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID27094625
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C20H28N6OS/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)19(27)15-28-20-21-22-23-26(20)18-7-2-3-8-18/h4-6,13,18H,2-3,7-12,14-15H2,1H3
InChIKeyWIMDSBUMLDYXQT-UHFFFAOYSA-N
XLogP2.53
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 9204575
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649176
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]piperidin-4-one
CID 43426130
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylethanone
CID 3228976
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 9204628
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 46560091
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 5116710
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
CID 9379248

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 27094625) is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)c1.
What is the InChIKey of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WIMDSBUMLDYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-16-5-4-6-17(13-16)14-24-9-11-25(12-10-24)19(27)15-28-20-21-22-23-26(20)18-7-2-3-8-18/h4-6,13,18H,2-3,7-12,14-15H2,1H3.
What are the key properties of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 400.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 27094625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).