5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H26N4O2S2 — CID 46319687

IUPAC5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NCCC2=CCCCC2)s1
InChIInChI=1S/C21H26N4O2S2/c1-15-7-5-6-10-17(15)23-20(27)21-25-24-19(29-21)14-28-13-18(26)22-12-11-16-8-3-2-4-9-16/h5-8,10H,2-4,9,11-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyUVDSYBATZGZFOQ-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.34
Rot. Bonds9

About 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319687) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319687
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NCCC2=CCCCC2)s1
InChIInChI=1S/C21H26N4O2S2/c1-15-7-5-6-10-17(15)23-20(27)21-25-24-19(29-21)14-28-13-18(26)22-12-11-16-8-3-2-4-9-16/h5-8,10H,2-4,9,11-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyUVDSYBATZGZFOQ-UHFFFAOYSA-N
XLogP4.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319695
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327670
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 8810032
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 8810031
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327620
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
5-[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320360
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2,3-dimethylphenyl)pyridine-2,6-dicarboxamide
CID 109095612
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 109364575

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319687) is 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCCC2=CCCCC2)s1.
What is the InChIKey of 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UVDSYBATZGZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-15-7-5-6-10-17(15)23-20(27)21-25-24-19(29-21)14-28-13-18(26)22-12-11-16-8-3-2-4-9-16/h5-8,10H,2-4,9,11-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.60 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).