2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C24H29N5O3S — CID 1154945

IUPAC2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C24H29N5O3S/c1-31-19-12-10-18(11-13-19)25-16-22-26-27-24(29(22)20-8-4-5-9-21(20)32-2)33-17-23(30)28-14-6-3-7-15-28/h4-5,8-13,25H,3,6-7,14-17H2,1-2H3
InChIKeyHMMGYIWKZGUKDF-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.00
Rot. Bonds9

About 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1154945) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1154945
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C24H29N5O3S/c1-31-19-12-10-18(11-13-19)25-16-22-26-27-24(29(22)20-8-4-5-9-21(20)32-2)33-17-23(30)28-14-6-3-7-15-28/h4-5,8-13,25H,3,6-7,14-17H2,1-2H3
InChIKeyHMMGYIWKZGUKDF-UHFFFAOYSA-N
XLogP4.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
2-[[5-[(4-fluoroanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1154978
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1156557
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
CID 3956398
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3142773
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 44911390
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7452857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 1154945) is 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2OC)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is HMMGYIWKZGUKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-31-19-12-10-18(11-13-19)25-16-22-26-27-24(29(22)20-8-4-5-9-21(20)32-2)33-17-23(30)28-14-6-3-7-15-28/h4-5,8-13,25H,3,6-7,14-17H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 467.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).