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

C22H28N4O2S — CID 46327620

IUPACN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1
InChIInChI=1S/C22H28N4O2S/c1-15(2)14-19-25-26-22(29-19)21(28)24-18-10-8-17(9-11-18)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySJAJSINOQJASRO-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.61
Rot. Bonds8

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

N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327620) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327620
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1
InChIInChI=1S/C22H28N4O2S/c1-15(2)14-19-25-26-22(29-19)21(28)24-18-10-8-17(9-11-18)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeySJAJSINOQJASRO-UHFFFAOYSA-N
XLogP4.61
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.61
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-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327670
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332708
5-(2-methylpropyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327604
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
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153
N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327637
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
5-methyl-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327478
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,4-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109103349
N-[2-(cyclohexen-1-yl)ethyl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 109223365
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327620) is N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)s1.
What is the InChIKey of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SJAJSINOQJASRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)14-19-25-26-22(29-19)21(28)24-18-10-8-17(9-11-18)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.61, 8 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-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).