N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H26N6O2S2 — CID 19732140

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cc1
InChIInChI=1S/C21H26N6O2S2/c1-3-29-16-11-9-14(10-12-16)18-23-26-21(27(18)2)30-13-17(28)22-20-25-24-19(31-20)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,25,28)
InChIKeyAHWYHKPSQYMCQH-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.51
Rot. Bonds8

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19732140) has the molecular formula C21H26N6O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19732140
Molecular FormulaC21H26N6O2S2
Molecular Weight458.61 g/mol
Exact Mass458.16
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cc1
InChIInChI=1S/C21H26N6O2S2/c1-3-29-16-11-9-14(10-12-16)18-23-26-21(27(18)2)30-13-17(28)22-20-25-24-19(31-20)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,25,28)
InChIKeyAHWYHKPSQYMCQH-UHFFFAOYSA-N
XLogP4.51
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6498086
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730188
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633334
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6498023
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[4-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6498090
2-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6497825
N-(2-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17379418
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19728141
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725792
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719015
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19732161
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633412

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19732140) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cc1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AHWYHKPSQYMCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S2/c1-3-29-16-11-9-14(10-12-16)18-23-26-21(27(18)2)30-13-17(28)22-20-25-24-19(31-20)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,25,28).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19732140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).