N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

C18H22N4O2S — CID 46329827

IUPACN-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)s1
InChIInChI=1S/C18H22N4O2S/c1-12-21-22-18(25-12)17(24)20-15-10-6-7-13(11-15)16(23)19-14-8-4-2-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyRBCLAPTYWIYPGX-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.55
Rot. Bonds4

About N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329827) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46329827
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)s1
InChIInChI=1S/C18H22N4O2S/c1-12-21-22-18(25-12)17(24)20-15-10-6-7-13(11-15)16(23)19-14-8-4-2-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyRBCLAPTYWIYPGX-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

N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
3-N-cyclohexyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109052202
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
N-cyclooctyl-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]benzamide
CID 39896916

Frequently Asked Questions

What is the IUPAC name of N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (CID 46329827) is N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cccc(C(=O)NC3CCCCCC3)c2)s1.
What is the InChIKey of N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RBCLAPTYWIYPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-21-22-18(25-12)17(24)20-15-10-6-7-13(11-15)16(23)19-14-8-4-2-3-5-9-14/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide 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 N-[3-(cycloheptylcarbamoyl)phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).