N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide

C19H23N5O2S — CID 3897628

IUPACN-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)NC(=O)c1coc(CSc2nnc(C)n2-c2cccc(C)c2)n1
InChIInChI=1S/C19H23N5O2S/c1-5-13(3)20-18(25)16-10-26-17(21-16)11-27-19-23-22-14(4)24(19)15-8-6-7-12(2)9-15/h6-10,13H,5,11H2,1-4H3,(H,20,25)
InChIKeyUHAYSWPQWWCDJR-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.69
Rot. Bonds7

About N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide

N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide (PubChem CID 3897628) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
PubChem CID3897628
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(C)NC(=O)c1coc(CSc2nnc(C)n2-c2cccc(C)c2)n1
InChIInChI=1S/C19H23N5O2S/c1-5-13(3)20-18(25)16-10-26-17(21-16)11-27-19-23-22-14(4)24(19)15-8-6-7-12(2)9-15/h6-10,13H,5,11H2,1-4H3,(H,20,25)
InChIKeyUHAYSWPQWWCDJR-UHFFFAOYSA-N
XLogP3.69
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 42664044
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199187
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199200
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 1199190
2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42769699
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199176
[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3891166
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 4000622
2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 1199335
[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42769689
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide (CID 3897628) is N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide is CCC(C)NC(=O)c1coc(CSc2nnc(C)n2-c2cccc(C)c2)n1.
What is the InChIKey of N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UHAYSWPQWWCDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-5-13(3)20-18(25)16-10-26-17(21-16)11-27-19-23-22-14(4)24(19)15-8-6-7-12(2)9-15/h6-10,13H,5,11H2,1-4H3,(H,20,25).
What are the key properties of N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide?
N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3897628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).