2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

C26H32N4O3S — CID 55357749

IUPAC2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3OC)n2C2CCCCC2)cc1
InChIInChI=1S/C26H32N4O3S/c1-29(17-20-9-7-8-12-23(20)33-3)24(31)18-34-26-28-27-25(19-13-15-22(32-2)16-14-19)30(26)21-10-5-4-6-11-21/h7-9,12-16,21H,4-6,10-11,17-18H2,1-3H3
InChIKeyMHOMWUATJURCAN-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.22
Rot. Bonds9

About 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 55357749) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID55357749
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3OC)n2C2CCCCC2)cc1
InChIInChI=1S/C26H32N4O3S/c1-29(17-20-9-7-8-12-23(20)33-3)24(31)18-34-26-28-27-25(19-13-15-22(32-2)16-14-19)30(26)21-10-5-4-6-11-21/h7-9,12-16,21H,4-6,10-11,17-18H2,1-3H3
InChIKeyMHOMWUATJURCAN-UHFFFAOYSA-N
XLogP5.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7813012
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41156823
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7278095
N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7431219
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide (CID 55357749) is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3OC)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is MHOMWUATJURCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-29(17-20-9-7-8-12-23(20)33-3)24(31)18-34-26-28-27-25(19-13-15-22(32-2)16-14-19)30(26)21-10-5-4-6-11-21/h7-9,12-16,21H,4-6,10-11,17-18H2,1-3H3.
What are the key properties of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide?
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 480.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 55357749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).