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

C18H22N4O3S — CID 46353630

IUPAC5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-14-10-8-13(9-11-14)20-16(24)18-22-21-17(26-18)15(23)19-12-6-4-2-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,20,24)
InChIKeyXLXLVVLCSPGOCR-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.25
Rot. Bonds5

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

5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (PubChem CID 46353630) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
PubChem CID46353630
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-14-10-8-13(9-11-14)20-16(24)18-22-21-17(26-18)15(23)19-12-6-4-2-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,20,24)
InChIKeyXLXLVVLCSPGOCR-UHFFFAOYSA-N
XLogP3.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890744
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
5-[4-(cyclopropylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320091
N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890782
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330995
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
N-cyclohexyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 28587702
N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332757

Frequently Asked Questions

What is the IUPAC name of 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide (CID 46353630) is 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is COc1ccc(NC(=O)c2nnc(C(=O)NC3CCCCCC3)s2)cc1.
What is the InChIKey of 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
The InChIKey is XLXLVVLCSPGOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-14-10-8-13(9-11-14)20-16(24)18-22-21-17(26-18)15(23)19-12-6-4-2-3-5-7-12/h8-12H,2-7H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide?
5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide has a molecular weight of 374.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-cycloheptyl-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide is sourced from PubChem (CID 46353630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).