1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea

C14H15ClFN5OS — CID 22510528

IUPAC1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C14H15ClFN5OS/c15-10-8-9(4-5-11(10)16)17-12(22)18-13-19-20-14(23-13)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7H2,(H2,17,18,19,22)
InChIKeyNFUXCXGHEWJMCP-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 22510528) has the molecular formula C14H15ClFN5OS and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID22510528
Molecular FormulaC14H15ClFN5OS
Molecular Weight355.83 g/mol
Exact Mass355.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C14H15ClFN5OS/c15-10-8-9(4-5-11(10)16)17-12(22)18-13-19-20-14(23-13)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7H2,(H2,17,18,19,22)
InChIKeyNFUXCXGHEWJMCP-UHFFFAOYSA-N
XLogP3.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea (CID 22510528) is 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1nnc(N2CCCCC2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is NFUXCXGHEWJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5OS/c15-10-8-9(4-5-11(10)16)17-12(22)18-13-19-20-14(23-13)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7H2,(H2,17,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 355.83 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 22510528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).