1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

C22H18FN5O2S — CID 55836068

IUPAC1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nnc(-c2ccccn2)s1)NC(COc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H18FN5O2S/c23-16-10-4-5-12-19(16)30-14-18(15-8-2-1-3-9-15)25-21(29)26-22-28-27-20(31-22)17-11-6-7-13-24-17/h1-13,18H,14H2,(H2,25,26,28,29)
InChIKeySMCPWYWZNNENHO-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.68
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 55836068) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID55836068
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1nnc(-c2ccccn2)s1)NC(COc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H18FN5O2S/c23-16-10-4-5-12-19(16)30-14-18(15-8-2-1-3-9-15)25-21(29)26-22-28-27-20(31-22)17-11-6-7-13-24-17/h1-13,18H,14H2,(H2,25,26,28,29)
InChIKeySMCPWYWZNNENHO-UHFFFAOYSA-N
XLogP4.68
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 55836068) is 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1nnc(-c2ccccn2)s1)NC(COc1ccccc1F)c1ccccc1.
What is the InChIKey of 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is SMCPWYWZNNENHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-10-4-5-12-19(16)30-14-18(15-8-2-1-3-9-15)25-21(29)26-22-28-27-20(31-22)17-11-6-7-13-24-17/h1-13,18H,14H2,(H2,25,26,28,29).
What are the key properties of 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 435.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 55836068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).