1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H29ClN6OS — CID 16604116

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H29ClN6OS/c23-17-5-4-6-19(15-17)26-11-13-27(14-12-26)20(30)16-31-22-25-24-21(29(22)18-7-8-18)28-9-2-1-3-10-28/h4-6,15,18H,1-3,7-14,16H2
InChIKeyULQNFICNTLSJLS-UHFFFAOYSA-N
MW461.04 g/mol
LogP3.70
Rot. Bonds6

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 16604116) has the molecular formula C22H29ClN6OS and a molecular weight of 461.04 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID16604116
Molecular FormulaC22H29ClN6OS
Molecular Weight461.04 g/mol
Exact Mass460.18
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H29ClN6OS/c23-17-5-4-6-19(15-17)26-11-13-27(14-12-26)20(30)16-31-22-25-24-21(29(22)18-7-8-18)28-9-2-1-3-10-28/h4-6,15,18H,1-3,7-14,16H2
InChIKeyULQNFICNTLSJLS-UHFFFAOYSA-N
XLogP3.70
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 24591521
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46817430
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 16586264
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16586171
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17435566
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 16604116) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ULQNFICNTLSJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6OS/c23-17-5-4-6-19(15-17)26-11-13-27(14-12-26)20(30)16-31-22-25-24-21(29(22)18-7-8-18)28-9-2-1-3-10-28/h4-6,15,18H,1-3,7-14,16H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 461.04 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 16604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).