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

C16H20ClN5OS — CID 20885908

IUPAC1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CC(C)CN(c2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H20ClN5OS/c1-10-7-11(2)9-22(8-10)16-21-20-15(24-16)19-14(23)18-13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H2,18,19,20,23)
InChIKeyISJXJNCIUFTYMV-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.32
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 20885908) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID20885908
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CC(C)CN(c2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C16H20ClN5OS/c1-10-7-11(2)9-22(8-10)16-21-20-15(24-16)19-14(23)18-13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H2,18,19,20,23)
InChIKeyISJXJNCIUFTYMV-UHFFFAOYSA-N
XLogP4.32
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.32
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-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 20885908) is 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC1CC(C)CN(c2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ISJXJNCIUFTYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-10-7-11(2)9-22(8-10)16-21-20-15(24-16)19-14(23)18-13-5-3-12(17)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 365.89 g/mol, XLogP of 4.32, 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-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 20885908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).