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

C20H20FN5O3S — CID 43048714

IUPAC5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(N(CCC(N)=O)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H20FN5O3S/c1-29-16-8-6-15(7-9-16)26(11-10-17(22)27)12-18-24-25-20(30-18)19(28)23-14-4-2-13(21)3-5-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,23,28)
InChIKeyISWAIEATEXXLBI-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.82
Rot. Bonds9

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

5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 43048714) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID43048714
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(N(CCC(N)=O)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H20FN5O3S/c1-29-16-8-6-15(7-9-16)26(11-10-17(22)27)12-18-24-25-20(30-18)19(28)23-14-4-2-13(21)3-5-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,23,28)
InChIKeyISWAIEATEXXLBI-UHFFFAOYSA-N
XLogP2.82
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55700158
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 34983290
N-(4-fluorophenyl)-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30705127
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
3-(N-[2-(4-acetamidoanilino)-2-oxoethyl]-4-methoxyanilino)propanamide
CID 24561184
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
N-(4-methoxyphenyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680236
N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[[2-hydroxyethyl-(3-methylcyclopentyl)amino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 119039914

Frequently Asked Questions

What is the IUPAC name of 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 43048714) is 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(N(CCC(N)=O)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ISWAIEATEXXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-29-16-8-6-15(7-9-16)26(11-10-17(22)27)12-18-24-25-20(30-18)19(28)23-14-4-2-13(21)3-5-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,23,28).
What are the key properties of 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-(3-amino-3-oxopropyl)-4-methoxyanilino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 43048714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).