5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H17FN4O3S — CID 46376660

IUPAC5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(OCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H17FN4O3S/c21-13-3-5-14(6-4-13)23-19(27)20-25-24-17(29-20)11-28-16-9-1-12(2-10-16)18(26)22-15-7-8-15/h1-6,9-10,15H,7-8,11H2,(H,22,26)(H,23,27)
InChIKeyISCUACIAQMMXNA-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.40
Rot. Bonds7

About 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376660) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376660
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(OCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H17FN4O3S/c21-13-3-5-14(6-4-13)23-19(27)20-25-24-17(29-20)11-28-16-9-1-12(2-10-16)18(26)22-15-7-8-15/h1-6,9-10,15H,7-8,11H2,(H,22,26)(H,23,27)
InChIKeyISCUACIAQMMXNA-UHFFFAOYSA-N
XLogP3.40
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyclohexylcarbamoyl)phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332619
N-[3-(cyclohexylcarbamoyl)phenyl]-5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332457
N-[4-(cyclopropylcarbamoyl)phenyl]-5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332757
5-[(4-fluorophenoxy)methyl]-N-[4-(3-methylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332875
5-[(4-fluorophenoxy)methyl]-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872154
5-[[2-(cyclopentylamino)-2-oxoethoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319914
5-[[4-(4-ethylpiperazine-1-carbonyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376669
5-[(4-fluorophenoxy)methyl]-N-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332856
1-N-cyclopropyl-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109043370
5-[3-(cycloheptylamino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354612
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-[4-(cyclopropylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 46553769

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46376660) is 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NC1CC1)c1ccc(OCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ISCUACIAQMMXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-13-3-5-14(6-4-13)23-19(27)20-25-24-17(29-20)11-28-16-9-1-12(2-10-16)18(26)22-15-7-8-15/h1-6,9-10,15H,7-8,11H2,(H,22,26)(H,23,27).
What are the key properties of 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylcarbamoyl)phenoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).