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

C18H16FN5O2S — CID 53100025

IUPACN-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H16FN5O2S/c1-11-2-6-14(7-3-11)22-18(26)20-10-15-23-24-17(27-15)16(25)21-13-8-4-12(19)5-9-13/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyKSASSOYUPMSEFR-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.56
Rot. Bonds5

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

N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100025) has the molecular formula C18H16FN5O2S and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100025
Molecular FormulaC18H16FN5O2S
Molecular Weight385.42 g/mol
Exact Mass385.10
IUPAC NameN-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H16FN5O2S/c1-11-2-6-14(7-3-11)22-18(26)20-10-15-23-24-17(27-15)16(25)21-13-8-4-12(19)5-9-13/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyKSASSOYUPMSEFR-UHFFFAOYSA-N
XLogP3.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
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-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319810
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
5-[[(2-acetamido-5-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100254
5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100253
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100025) is N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KSASSOYUPMSEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S/c1-11-2-6-14(7-3-11)22-18(26)20-10-15-23-24-17(27-15)16(25)21-13-8-4-12(19)5-9-13/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26).
What are the key properties of N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).