2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide

C27H35N5OS — CID 60551977

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2ccccc2)N2CCC(C)CC2)nnc1-c1ccccc1C
InChIInChI=1S/C27H35N5OS/c1-4-32-26(23-13-9-8-10-21(23)3)29-30-27(32)34-19-25(33)28-18-24(22-11-6-5-7-12-22)31-16-14-20(2)15-17-31/h5-13,20,24H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyGFKMKBPSXHBTAA-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.95
Rot. Bonds9

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide (PubChem CID 60551977) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
PubChem CID60551977
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2ccccc2)N2CCC(C)CC2)nnc1-c1ccccc1C
InChIInChI=1S/C27H35N5OS/c1-4-32-26(23-13-9-8-10-21(23)3)29-30-27(32)34-19-25(33)28-18-24(22-11-6-5-7-12-22)31-16-14-20(2)15-17-31/h5-13,20,24H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyGFKMKBPSXHBTAA-UHFFFAOYSA-N
XLogP4.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 112763596
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112763567
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24576229
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
CID 7815472
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide (CID 60551977) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide is CCn1c(SCC(=O)NCC(c2ccccc2)N2CCC(C)CC2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?
The InChIKey is GFKMKBPSXHBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-4-32-26(23-13-9-8-10-21(23)3)29-30-27(32)34-19-25(33)28-18-24(22-11-6-5-7-12-22)31-16-14-20(2)15-17-31/h5-13,20,24H,4,14-19H2,1-3H3,(H,28,33).
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide has a molecular weight of 477.68 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide is sourced from PubChem (CID 60551977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).