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

C15H18ClN5OS — CID 20885907

IUPAC1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN5OS/c1-10-4-2-3-9-21(10)15-20-19-14(23-15)18-13(22)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H2,17,18,19,22)
InChIKeyBBBMRRQYOKOGDC-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.21
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 20885907) has the molecular formula C15H18ClN5OS and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID20885907
Molecular FormulaC15H18ClN5OS
Molecular Weight351.86 g/mol
Exact Mass351.09
IUPAC Name1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN5OS/c1-10-4-2-3-9-21(10)15-20-19-14(23-15)18-13(22)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H2,17,18,19,22)
InChIKeyBBBMRRQYOKOGDC-UHFFFAOYSA-N
XLogP4.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 20885907) is 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC1CCCCN1c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BBBMRRQYOKOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5OS/c1-10-4-2-3-9-21(10)15-20-19-14(23-15)18-13(22)17-12-7-5-11(16)6-8-12/h5-8,10H,2-4,9H2,1H3,(H2,17,18,19,22).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 351.86 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 20885907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).