1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

C14H13FN6O2S — CID 86799721

IUPAC1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCc1noc(CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)n1
InChIInChI=1S/C14H13FN6O2S/c1-8-17-11(23-21-8)7-16-13(22)18-14-20-19-12(24-14)6-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H2,16,18,20,22)
InChIKeySSLSHLRWBICOPP-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.28
Rot. Bonds5

About 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea (PubChem CID 86799721) has the molecular formula C14H13FN6O2S and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
PubChem CID86799721
Molecular FormulaC14H13FN6O2S
Molecular Weight348.36 g/mol
Exact Mass348.08
IUPAC Name1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
SMILESCc1noc(CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)n1
InChIInChI=1S/C14H13FN6O2S/c1-8-17-11(23-21-8)7-16-13(22)18-14-20-19-12(24-14)6-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H2,16,18,20,22)
InChIKeySSLSHLRWBICOPP-UHFFFAOYSA-N
XLogP2.28
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
CID 111431681
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46980739
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
CID 166568163
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2,4-difluorophenyl)urea
CID 47081549
2-fluoro-6-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 104917845
(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 51495819
1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 91213016
2-bromo-4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 54903528
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 47038916
1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31224841

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The IUPAC name of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea (CID 86799721) is 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea is Cc1noc(CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)n1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
The InChIKey is SSLSHLRWBICOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O2S/c1-8-17-11(23-21-8)7-16-13(22)18-14-20-19-12(24-14)6-9-3-2-4-10(15)5-9/h2-5H,6-7H2,1H3,(H2,16,18,20,22).
What are the key properties of 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea?
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea has a molecular weight of 348.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea is sourced from PubChem (CID 86799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).