2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C18H23N5O3S2 — CID 7385289

IUPAC2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C18H23N5O3S2/c1-26-14-10-6-5-9-13(14)20-15(24)11-27-18-23-22-17(28-18)21-16(25)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyKMMFXHMNNZFIEH-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.73
Rot. Bonds7

About 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 7385289) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID7385289
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1
InChIInChI=1S/C18H23N5O3S2/c1-26-14-10-6-5-9-13(14)20-15(24)11-27-18-23-22-17(28-18)21-16(25)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,24)(H2,19,21,22,25)
InChIKeyKMMFXHMNNZFIEH-UHFFFAOYSA-N
XLogP3.73
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462660
N-(cyclohexylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2604383
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 36540804
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368
N-cyclohexyl-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40588524
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
(E)-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1319954
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7385367

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 7385289) is 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(NC(=O)NC2CCCCC2)s1.
What is the InChIKey of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is KMMFXHMNNZFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-26-14-10-6-5-9-13(14)20-15(24)11-27-18-23-22-17(28-18)21-16(25)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,24)(H2,19,21,22,25).
What are the key properties of 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 7385289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).