N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

C21H21FN4O2S — CID 46330036

IUPACN-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCc3cccc(F)c3)c2)s1
InChIInChI=1S/C21H21FN4O2S/c1-13(2)9-18-25-26-21(29-18)20(28)24-17-8-4-6-15(11-17)19(27)23-12-14-5-3-7-16(22)10-14/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyWRFJQVKQFFLDBP-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.06
Rot. Bonds7

About N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330036) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330036
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCc3cccc(F)c3)c2)s1
InChIInChI=1S/C21H21FN4O2S/c1-13(2)9-18-25-26-21(29-18)20(28)24-17-8-4-6-15(11-17)19(27)23-12-14-5-3-7-16(22)10-14/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyWRFJQVKQFFLDBP-UHFFFAOYSA-N
XLogP4.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330006
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330011
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
5-[(4-fluorophenoxy)methyl]-N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332434
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330018
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46330036) is N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NCc3cccc(F)c3)c2)s1.
What is the InChIKey of N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WRFJQVKQFFLDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13(2)9-18-25-26-21(29-18)20(28)24-17-8-4-6-15(11-17)19(27)23-12-14-5-3-7-16(22)10-14/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).