2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C15H19N5OS2 — CID 46986100

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCSc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1
InChIInChI=1S/C15H19N5OS2/c1-2-22-15-18-12(11-23-15)10-13(21)19-6-8-20(9-7-19)14-16-4-3-5-17-14/h3-5,11H,2,6-10H2,1H3
InChIKeyPBVLUYQJTOPFRZ-UHFFFAOYSA-N
MW349.49 g/mol
LogP1.94
Rot. Bonds5

About 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 46986100) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID46986100
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCSc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1
InChIInChI=1S/C15H19N5OS2/c1-2-22-15-18-12(11-23-15)10-13(21)19-6-8-20(9-7-19)14-16-4-3-5-17-14/h3-5,11H,2,6-10H2,1H3
InChIKeyPBVLUYQJTOPFRZ-UHFFFAOYSA-N
XLogP1.94
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
8-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 50972956
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 51216012
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70705511
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 51120580
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30778210

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 46986100) is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCSc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PBVLUYQJTOPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-2-22-15-18-12(11-23-15)10-13(21)19-6-8-20(9-7-19)14-16-4-3-5-17-14/h3-5,11H,2,6-10H2,1H3.
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 349.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46986100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).