1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea

C17H16FN5O2S — CID 166962842

IUPAC1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)Oc1ccc(NC(=O)Nc2nnc(-c3cccnc3)s2)c(F)c1
InChIInChI=1S/C17H16FN5O2S/c1-10(2)25-12-5-6-14(13(18)8-12)20-16(24)21-17-23-22-15(26-17)11-4-3-7-19-9-11/h3-10H,1-2H3,(H2,20,21,23,24)
InChIKeyASBGGZOUABDAPL-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.17
Rot. Bonds5

About 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea

1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 166962842) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID166962842
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)Oc1ccc(NC(=O)Nc2nnc(-c3cccnc3)s2)c(F)c1
InChIInChI=1S/C17H16FN5O2S/c1-10(2)25-12-5-6-14(13(18)8-12)20-16(24)21-17-23-22-15(26-17)11-4-3-7-19-9-11/h3-10H,1-2H3,(H2,20,21,23,24)
InChIKeyASBGGZOUABDAPL-UHFFFAOYSA-N
XLogP4.17
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea (CID 166962842) is 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea is CC(C)Oc1ccc(NC(=O)Nc2nnc(-c3cccnc3)s2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is ASBGGZOUABDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-10(2)25-12-5-6-14(13(18)8-12)20-16(24)21-17-23-22-15(26-17)11-4-3-7-19-9-11/h3-10H,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea?
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 373.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-propan-2-yloxyphenyl)-3-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 166962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).