methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate

C19H16FN5O4S — CID 53100043

IUPACmethyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H16FN5O4S/c1-29-18(27)11-2-6-14(7-3-11)23-19(28)21-10-15-24-25-17(30-15)16(26)22-13-8-4-12(20)5-9-13/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,28)
InChIKeyWMTSDSMANWYVNE-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate

methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate (PubChem CID 53100043) has the molecular formula C19H16FN5O4S and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
PubChem CID53100043
Molecular FormulaC19H16FN5O4S
Molecular Weight429.43 g/mol
Exact Mass429.09
IUPAC Namemethyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H16FN5O4S/c1-29-18(27)11-2-6-14(7-3-11)23-19(28)21-10-15-24-25-17(30-15)16(26)22-13-8-4-12(20)5-9-13/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,28)
InChIKeyWMTSDSMANWYVNE-UHFFFAOYSA-N
XLogP3.04
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100056
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
methyl 4-[(Z)-2-chloro-2-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]benzoate
CID 31760914
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate (CID 53100043) is methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate?
The InChIKey is WMTSDSMANWYVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S/c1-29-18(27)11-2-6-14(7-3-11)23-19(28)21-10-15-24-25-17(30-15)16(26)22-13-8-4-12(20)5-9-13/h2-9H,10H2,1H3,(H,22,26)(H2,21,23,28).
What are the key properties of methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate?
methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate has a molecular weight of 429.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 53100043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).