3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide

C21H20N4O2S — CID 44578818

IUPAC3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-2-5-17(20(27)24-21-25-23-12-28-21)10-18(13)15-6-8-16(9-7-15)19(26)22-11-14-3-4-14/h2,5-10,12,14H,3-4,11H2,1H3,(H,22,26)(H,24,25,27)
InChIKeyMFXFNCJMIVXUGG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide

3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 44578818) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID44578818
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13-2-5-17(20(27)24-21-25-23-12-28-21)10-18(13)15-6-8-16(9-7-15)19(26)22-11-14-3-4-14/h2,5-10,12,14H,3-4,11H2,1H3,(H,22,26)(H,24,25,27)
InChIKeyMFXFNCJMIVXUGG-UHFFFAOYSA-N
XLogP3.91
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 44578818) is 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nncs2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is MFXFNCJMIVXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-2-5-17(20(27)24-21-25-23-12-28-21)10-18(13)15-6-8-16(9-7-15)19(26)22-11-14-3-4-14/h2,5-10,12,14H,3-4,11H2,1H3,(H,22,26)(H,24,25,27).
What are the key properties of 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide?
3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 392.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 44578818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).