5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

C18H22N4O2S — CID 46353871

IUPAC5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-12-8-10-14(11-9-12)20-16(24)18-22-21-17(25-18)15(23)19-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,19,23)(H,20,24)
InChIKeyNHFABNPSQHMXND-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.55
Rot. Bonds4

About 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide

5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353871) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353871
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1
InChIInChI=1S/C18H22N4O2S/c1-12-8-10-14(11-9-12)20-16(24)18-22-21-17(25-18)15(23)19-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,19,23)(H,20,24)
InChIKeyNHFABNPSQHMXND-UHFFFAOYSA-N
XLogP3.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353630
5-[4-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330582
5-[4-(cycloheptylamino)-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320144
5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879607
5-[(3R)-3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890519
N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329827
N-cycloheptyl-N'-(4-methylphenyl)oxamide
CID 2287607
N-cyclododecyl-N'-(4-methylphenyl)oxamide
CID 2924110
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
N-cyclooctyl-4-methylbenzamide
CID 3995245
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353871) is 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is Cc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1.
What is the InChIKey of 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is NHFABNPSQHMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-8-10-14(11-9-12)20-16(24)18-22-21-17(25-18)15(23)19-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 358.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).