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

C17H13ClFN5O2S — CID 53100149

IUPAC5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccccc2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN5O2S/c18-12-8-11(6-7-13(12)19)22-17(26)20-9-14-23-24-16(27-14)15(25)21-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,25)(H2,20,22,26)
InChIKeyVYFISPDAPWAPLL-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.90
Rot. Bonds5

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

5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100149) has the molecular formula C17H13ClFN5O2S and a molecular weight of 405.84 g/mol. Its IUPAC name is 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100149
Molecular FormulaC17H13ClFN5O2S
Molecular Weight405.84 g/mol
Exact Mass405.05
IUPAC Name5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1nnc(C(=O)Nc2ccccc2)s1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H13ClFN5O2S/c18-12-8-11(6-7-13(12)19)22-17(26)20-9-14-23-24-16(27-14)15(25)21-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,25)(H2,20,22,26)
InChIKeyVYFISPDAPWAPLL-UHFFFAOYSA-N
XLogP3.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100056
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
N-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874844
5-[(benzhydrylamino)methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809355
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
CID 53100043
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593
5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100165

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 53100149) is 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1nnc(C(=O)Nc2ccccc2)s1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VYFISPDAPWAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O2S/c18-12-8-11(6-7-13(12)19)22-17(26)20-9-14-23-24-16(27-14)15(25)21-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,25)(H2,20,22,26).
What are the key properties of 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 405.84 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).