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

C22H28N6O2S — CID 1199187

IUPAC2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-n2c(C)nnc2SCc2nc(C(=O)NCCN3CCCCC3)co2)c1
InChIInChI=1S/C22H28N6O2S/c1-16-7-6-8-18(13-16)28-17(2)25-26-22(28)31-15-20-24-19(14-30-20)21(29)23-9-12-27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29)
InChIKeyPLURDYMCLVHZLV-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.38
Rot. Bonds8

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

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 1199187) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID1199187
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-n2c(C)nnc2SCc2nc(C(=O)NCCN3CCCCC3)co2)c1
InChIInChI=1S/C22H28N6O2S/c1-16-7-6-8-18(13-16)28-17(2)25-26-22(28)31-15-20-24-19(14-30-20)21(29)23-9-12-27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29)
InChIKeyPLURDYMCLVHZLV-UHFFFAOYSA-N
XLogP3.38
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-butan-2-yl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 3897628
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-(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]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]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42769689
[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-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 5107578
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 4000622
[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]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199097
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide is Cc1cccc(-n2c(C)nnc2SCc2nc(C(=O)NCCN3CCCCC3)co2)c1.
What is the InChIKey of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PLURDYMCLVHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-7-6-8-18(13-16)28-17(2)25-26-22(28)31-15-20-24-19(14-30-20)21(29)23-9-12-27-10-4-3-5-11-27/h6-8,13-14H,3-5,9-12,15H2,1-2H3,(H,23,29).
What are the key properties of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1199187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).