N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

C20H24N4O2S — CID 46327670

IUPACN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1
InChIInChI=1S/C20H24N4O2S/c1-2-17-23-24-20(27-17)19(26)22-16-10-8-15(9-11-16)18(25)21-13-12-14-6-4-3-5-7-14/h6,8-11H,2-5,7,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyXLQNRDJSWCRHTJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.97
Rot. Bonds7

About N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide

N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327670) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327670
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1
InChIInChI=1S/C20H24N4O2S/c1-2-17-23-24-20(27-17)19(26)22-16-10-8-15(9-11-16)18(25)21-13-12-14-6-4-3-5-7-14/h6,8-11H,2-5,7,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyXLQNRDJSWCRHTJ-UHFFFAOYSA-N
XLogP3.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327620
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332708
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
4-N-(4-acetylphenyl)-1-N-[2-(cyclohexen-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 109045058
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319687
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109045001
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109052475
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,4-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109103349
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,5-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109103350

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide (CID 46327670) is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is CCc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1.
What is the InChIKey of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XLQNRDJSWCRHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-17-23-24-20(27-17)19(26)22-16-10-8-15(9-11-16)18(25)21-13-12-14-6-4-3-5-7-14/h6,8-11H,2-5,7,12-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide?
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).