1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

C15H17ClFN5OS — CID 22510753

IUPAC1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H17ClFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-10-5-6-12(17)11(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23)
InChIKeySFAXFAKQLRIVKL-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.35
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510753) has the molecular formula C15H17ClFN5OS and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510753
Molecular FormulaC15H17ClFN5OS
Molecular Weight369.85 g/mol
Exact Mass369.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H17ClFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-10-5-6-12(17)11(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23)
InChIKeySFAXFAKQLRIVKL-UHFFFAOYSA-N
XLogP4.35
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.35
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-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 22510753) is 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC1CCCCN1c1nnc(NC(=O)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SFAXFAKQLRIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-10-5-6-12(17)11(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 369.85 g/mol, XLogP of 4.35, 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-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).