2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C24H29N3O2S — CID 9153194

IUPAC2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29N3O2S/c1-19-8-2-4-10-21(19)25-14-16-27(17-15-25)24(29)20-9-3-5-11-22(20)30-18-23(28)26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3
InChIKeyGSLTXVOVMILIRP-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 9153194) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID9153194
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29N3O2S/c1-19-8-2-4-10-21(19)25-14-16-27(17-15-25)24(29)20-9-3-5-11-22(20)30-18-23(28)26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3
InChIKeyGSLTXVOVMILIRP-UHFFFAOYSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 4631912
N-cyclohexyl-N-methyl-2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 112766370
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36560232
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766349
N-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 8714275
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 9153194) is 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is Cc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GSLTXVOVMILIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-19-8-2-4-10-21(19)25-14-16-27(17-15-25)24(29)20-9-3-5-11-22(20)30-18-23(28)26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3.
What are the key properties of 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 423.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9153194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).