N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H38N6O2S2 — CID 43866611

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1C(C)Oc1ccccc1C(C)C
InChIInChI=1S/C27H38N6O2S2/c1-17(2)15-33-24(19(5)35-22-14-10-9-13-21(22)18(3)4)29-32-27(33)36-16-23(34)28-26-31-30-25(37-26)20-11-7-6-8-12-20/h9-10,13-14,17-20H,6-8,11-12,15-16H2,1-5H3,(H,28,31,34)
InChIKeyQELSHVGJTSGWBU-UHFFFAOYSA-N
MW542.78 g/mol
LogP6.83
Rot. Bonds11

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43866611) has the molecular formula C27H38N6O2S2 and a molecular weight of 542.78 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43866611
Molecular FormulaC27H38N6O2S2
Molecular Weight542.78 g/mol
Exact Mass542.25
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1C(C)Oc1ccccc1C(C)C
InChIInChI=1S/C27H38N6O2S2/c1-17(2)15-33-24(19(5)35-22-14-10-9-13-21(22)18(3)4)29-32-27(33)36-16-23(34)28-26-31-30-25(37-26)20-11-7-6-8-12-20/h9-10,13-14,17-20H,6-8,11-12,15-16H2,1-5H3,(H,28,31,34)
InChIKeyQELSHVGJTSGWBU-UHFFFAOYSA-N
XLogP6.83
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclopentyl-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866652
2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43866710
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41008134
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7369221
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869589
N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866716
N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866665
N-[1-[5-[2-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6497709
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870486
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43867890
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866668
N-cyclopentyl-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867906

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43866611) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1C(C)Oc1ccccc1C(C)C.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QELSHVGJTSGWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2S2/c1-17(2)15-33-24(19(5)35-22-14-10-9-13-21(22)18(3)4)29-32-27(33)36-16-23(34)28-26-31-30-25(37-26)20-11-7-6-8-12-20/h9-10,13-14,17-20H,6-8,11-12,15-16H2,1-5H3,(H,28,31,34).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 542.78 g/mol, XLogP of 6.83, 11 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-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43866611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).