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

C19H17FN4O4S — CID 53099787

IUPAC5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c(OC)c1
InChIInChI=1S/C19H17FN4O4S/c1-27-13-7-8-14(15(9-13)28-2)17(25)21-10-16-23-24-19(29-16)18(26)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySVYPRIAKKLXBEN-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.88
Rot. Bonds7

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

5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53099787) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53099787
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c(OC)c1
InChIInChI=1S/C19H17FN4O4S/c1-27-13-7-8-14(15(9-13)28-2)17(25)21-10-16-23-24-19(29-16)18(26)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySVYPRIAKKLXBEN-UHFFFAOYSA-N
XLogP2.88
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100165
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
CID 53100043
5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 34983290
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-[[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86949909
N-(4-fluorophenyl)-5-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319932

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53099787) is 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(C(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c(OC)c1.
What is the InChIKey of 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SVYPRIAKKLXBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-27-13-7-8-14(15(9-13)28-2)17(25)21-10-16-23-24-19(29-16)18(26)22-12-5-3-11(20)4-6-12/h3-9H,10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53099787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).