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

C18H16FN5O2S2 — CID 53100056

IUPACN-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H16FN5O2S2/c1-27-14-4-2-3-13(9-14)22-18(26)20-10-15-23-24-17(28-15)16(25)21-12-7-5-11(19)6-8-12/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyJXOAYAWEOSIVHQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.97
Rot. Bonds6

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

N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100056) has the molecular formula C18H16FN5O2S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100056
Molecular FormulaC18H16FN5O2S2
Molecular Weight417.49 g/mol
Exact Mass417.07
IUPAC NameN-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1cccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1
InChIInChI=1S/C18H16FN5O2S2/c1-27-14-4-2-3-13(9-14)22-18(26)20-10-15-23-24-17(28-15)16(25)21-12-7-5-11(19)6-8-12/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyJXOAYAWEOSIVHQ-UHFFFAOYSA-N
XLogP3.97
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
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
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
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-(3-fluorophenyl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099884
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100056) is N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is CSc1cccc(NC(=O)NCc2nnc(C(=O)Nc3ccc(F)cc3)s2)c1.
What is the InChIKey of N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JXOAYAWEOSIVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S2/c1-27-14-4-2-3-13(9-14)22-18(26)20-10-15-23-24-17(28-15)16(25)21-12-7-5-11(19)6-8-12/h2-9H,10H2,1H3,(H,21,25)(H2,20,22,26).
What are the key properties of N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).