2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C20H28N2O2S — CID 55469908

IUPAC2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H28N2O2S/c1-16-4-6-17(7-5-16)14-25-15-19(23)21-12-8-18(9-13-21)20(24)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3
InChIKeySDENIRZULGWHFW-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55469908) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55469908
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1ccc(CSCC(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H28N2O2S/c1-16-4-6-17(7-5-16)14-25-15-19(23)21-12-8-18(9-13-21)20(24)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3
InChIKeySDENIRZULGWHFW-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 113245348
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452319
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 66262476
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
1-[4-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496652
(4-methylphenyl)-[1-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 55956853
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 55469908) is 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is Cc1ccc(CSCC(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is SDENIRZULGWHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-16-4-6-17(7-5-16)14-25-15-19(23)21-12-8-18(9-13-21)20(24)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 360.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55469908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).