3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide

C22H27N5O2S — CID 86961613

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H27N5O2S/c1-15-20(16(2)27-22(25-15)23-14-24-27)6-7-21(28)26-18-5-3-4-17(12-18)13-30-19-8-10-29-11-9-19/h3-5,12,14,19H,6-11,13H2,1-2H3,(H,26,28)
InChIKeyUIPWEHNXAFVRFC-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.72
Rot. Bonds7

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide (PubChem CID 86961613) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
PubChem CID86961613
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H27N5O2S/c1-15-20(16(2)27-22(25-15)23-14-24-27)6-7-21(28)26-18-5-3-4-17(12-18)13-30-19-8-10-29-11-9-19/h3-5,12,14,19H,6-11,13H2,1-2H3,(H,26,28)
InChIKeyUIPWEHNXAFVRFC-UHFFFAOYSA-N
XLogP3.72
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46957614
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961650
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]propanamide
CID 55886579
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
2-chloro-N-cyclohexyl-5-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 60540363
N-(4-butylphenyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9404148
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]propanamide
CID 55900334
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47048907

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide (CID 86961613) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
The InChIKey is UIPWEHNXAFVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-20(16(2)27-22(25-15)23-14-24-27)6-7-21(28)26-18-5-3-4-17(12-18)13-30-19-8-10-29-11-9-19/h3-5,12,14,19H,6-11,13H2,1-2H3,(H,26,28).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 86961613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).