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

C25H33N5O2S — CID 55866052

IUPAC2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)NCC3(c4ccccc4)CCOCC3)nn2c1C
InChIInChI=1S/C25H33N5O2S/c1-4-5-11-21-18(2)27-23-28-24(29-30(23)19(21)3)33-16-22(31)26-17-25(12-14-32-15-13-25)20-9-7-6-8-10-20/h6-10H,4-5,11-17H2,1-3H3,(H,26,31)
InChIKeyRLMSEQLTRFCLGD-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.04
Rot. Bonds9

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

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (PubChem CID 55866052) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
PubChem CID55866052
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)NCC3(c4ccccc4)CCOCC3)nn2c1C
InChIInChI=1S/C25H33N5O2S/c1-4-5-11-21-18(2)27-23-28-24(29-30(23)19(21)3)33-16-22(31)26-17-25(12-14-32-15-13-25)20-9-7-6-8-10-20/h6-10H,4-5,11-17H2,1-3H3,(H,26,31)
InChIKeyRLMSEQLTRFCLGD-UHFFFAOYSA-N
XLogP4.04
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide with MolForge

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Related Compounds

N-[(4-phenyloxan-4-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 47057294
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 60518165
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 36836569
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 22422879
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 60518082
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4148730
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 47057306
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 122174637
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 15987923
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
CID 4078998

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-[(4-phenyloxan-4-yl)methyl]acetamide?
The IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (CID 55866052) is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]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-[(4-phenyloxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide is CCCCc1c(C)nc2nc(SCC(=O)NCC3(c4ccccc4)CCOCC3)nn2c1C.
What is the InChIKey of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The InChIKey is RLMSEQLTRFCLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-4-5-11-21-18(2)27-23-28-24(29-30(23)19(21)3)33-16-22(31)26-17-25(12-14-32-15-13-25)20-9-7-6-8-10-20/h6-10H,4-5,11-17H2,1-3H3,(H,26,31).
What are the key properties of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide has a molecular weight of 467.64 g/mol, XLogP of 4.04, 9 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-[(4-phenyloxan-4-yl)methyl]acetamide is sourced from PubChem (CID 55866052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).