1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C22H27ClN6O2S — CID 55589089

IUPAC1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-14-18(15(2)29-21(24-14)25-22(26-29)32-4)12-20(30)28-9-7-27(8-10-28)13-16-11-17(23)5-6-19(16)31-3/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyZYBDKUDWWUPRKY-UHFFFAOYSA-N
MW475.02 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 55589089) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
PubChem CID55589089
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-14-18(15(2)29-21(24-14)25-22(26-29)32-4)12-20(30)28-9-7-27(8-10-28)13-16-11-17(23)5-6-19(16)31-3/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyZYBDKUDWWUPRKY-UHFFFAOYSA-N
XLogP3.01
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(azetidin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 134015615
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 9471593
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 24639163
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 55796564
N-[(2,5-dimethoxyphenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 33103867
N-(5-chloro-2-methylphenyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 9046544
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55382919
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 31328450
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740316

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 55589089) is 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
The InChIKey is ZYBDKUDWWUPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-14-18(15(2)29-21(24-14)25-22(26-29)32-4)12-20(30)28-9-7-27(8-10-28)13-16-11-17(23)5-6-19(16)31-3/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 475.02 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 55589089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).