1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea

C21H22FN5O2S — CID 55995658

IUPAC1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1Oc1cccc(F)c1)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H22FN5O2S/c22-16-9-4-10-17(12-16)29-18-15(8-5-11-23-18)13-24-20(28)25-21-27-26-19(30-21)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H2,24,25,27,28)
InChIKeyPFIUPVKCSGTAKX-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.23
Rot. Bonds6

About 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea

1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea (PubChem CID 55995658) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
PubChem CID55995658
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1Oc1cccc(F)c1)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H22FN5O2S/c22-16-9-4-10-17(12-16)29-18-15(8-5-11-23-18)13-24-20(28)25-21-27-26-19(30-21)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H2,24,25,27,28)
InChIKeyPFIUPVKCSGTAKX-UHFFFAOYSA-N
XLogP5.23
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea (CID 55995658) is 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea is O=C(NCc1cccnc1Oc1cccc(F)c1)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea?
The InChIKey is PFIUPVKCSGTAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c22-16-9-4-10-17(12-16)29-18-15(8-5-11-23-18)13-24-20(28)25-21-27-26-19(30-21)14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7,13H2,(H2,24,25,27,28).
What are the key properties of 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea?
1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea has a molecular weight of 427.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55995658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).