2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

C19H23N3OS — CID 120730946

IUPAC2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCC(CSc1ccccc1)C(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H23N3OS/c1-15(14-24-17-7-3-2-4-8-17)19(23)22-11-10-21-13-18(22)16-6-5-9-20-12-16/h2-9,12,15,18,21H,10-11,13-14H2,1H3
InChIKeyCLRPRBROJIMQLQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.98
Rot. Bonds5

About 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120730946) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120730946
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESCC(CSc1ccccc1)C(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H23N3OS/c1-15(14-24-17-7-3-2-4-8-17)19(23)22-11-10-21-13-18(22)16-6-5-9-20-12-16/h2-9,12,15,18,21H,10-11,13-14H2,1H3
InChIKeyCLRPRBROJIMQLQ-UHFFFAOYSA-N
XLogP2.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730039
N-[1-oxo-1-(2-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-2-phenoxyacetamide
CID 120732203
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-(4-fluorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732515
1-(1-phenylethyl)-4-(2-pyridin-3-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 120731176
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
[1-oxo-1-(2-pyridin-3-ylpiperazin-1-yl)hexan-2-yl]urea
CID 120732477
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
N-[(2S)-1-oxo-1-(2-pyridin-3-ylpiperazin-1-yl)propan-2-yl]cyclohexanecarboxamide
CID 120731000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120730946) is 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is CC(CSc1ccccc1)C(=O)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is CLRPRBROJIMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-15(14-24-17-7-3-2-4-8-17)19(23)22-11-10-21-13-18(22)16-6-5-9-20-12-16/h2-9,12,15,18,21H,10-11,13-14H2,1H3.
What are the key properties of 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 341.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).