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

C27H30N6O3S2 — CID 43870486

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2-c2ccccc2)c1
InChIInChI=1S/C27H30N6O3S2/c1-18(36-22-15-9-14-21(16-22)35-2)24-29-32-27(33(24)20-12-7-4-8-13-20)37-17-23(34)28-26-31-30-25(38-26)19-10-5-3-6-11-19/h4,7-9,12-16,18-19H,3,5-6,10-11,17H2,1-2H3,(H,28,31,34)
InChIKeyWQXIXMYRUXMWLT-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.05
Rot. Bonds10

About 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

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 (PubChem CID 43870486) has the molecular formula C27H30N6O3S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43870486
Molecular FormulaC27H30N6O3S2
Molecular Weight550.71 g/mol
Exact Mass550.18
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(OC(C)c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2-c2ccccc2)c1
InChIInChI=1S/C27H30N6O3S2/c1-18(36-22-15-9-14-21(16-22)35-2)24-29-32-27(33(24)20-12-7-4-8-13-20)37-17-23(34)28-26-31-30-25(38-26)19-10-5-3-6-11-19/h4,7-9,12-16,18-19H,3,5-6,10-11,17H2,1-2H3,(H,28,31,34)
InChIKeyWQXIXMYRUXMWLT-UHFFFAOYSA-N
XLogP6.05
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43870586
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
N-(4-acetamidophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870493
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-(4-bromophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870577
N-(4-ethoxyphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870555
N-cyclopentyl-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870539
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
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-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870446
N-(4-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(OC(C)c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is WQXIXMYRUXMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S2/c1-18(36-22-15-9-14-21(16-22)35-2)24-29-32-27(33(24)20-12-7-4-8-13-20)37-17-23(34)28-26-31-30-25(38-26)19-10-5-3-6-11-19/h4,7-9,12-16,18-19H,3,5-6,10-11,17H2,1-2H3,(H,28,31,34).
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43870486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).