2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H27N5O2S — CID 60518165

IUPAC2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)NCC3CCCO3)nn2c1C
InChIInChI=1S/C18H27N5O2S/c1-4-5-8-15-12(2)20-17-21-18(22-23(17)13(15)3)26-11-16(24)19-10-14-7-6-9-25-14/h14H,4-11H2,1-3H3,(H,19,24)
InChIKeyPCWGPAPHHAQYAH-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.47
Rot. Bonds8

About 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 60518165) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID60518165
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)NCC3CCCO3)nn2c1C
InChIInChI=1S/C18H27N5O2S/c1-4-5-8-15-12(2)20-17-21-18(22-23(17)13(15)3)26-11-16(24)19-10-14-7-6-9-25-14/h14H,4-11H2,1-3H3,(H,19,24)
InChIKeyPCWGPAPHHAQYAH-UHFFFAOYSA-N
XLogP2.47
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92823574
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 71689007
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25491166
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 934223
2-(4-methylquinazolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 934221
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 18160268
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2200753
(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
CID 94183643
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9378471
2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7259332
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
3-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3-oxazolidin-2-one
CID 47058683

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 60518165) is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is CCCCc1c(C)nc2nc(SCC(=O)NCC3CCCO3)nn2c1C.
What is the InChIKey of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PCWGPAPHHAQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-4-5-8-15-12(2)20-17-21-18(22-23(17)13(15)3)26-11-16(24)19-10-14-7-6-9-25-14/h14H,4-11H2,1-3H3,(H,19,24).
What are the key properties of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 377.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 60518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).