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

C17H23N5O3S — CID 3457778

IUPAC1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIInChI=1S/C17H23N5O3S/c1-11-6-4-5-9-22(11)17-21-20-16(26-17)19-15(23)18-13-10-12(24-2)7-8-14(13)25-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,18,19,20,23)
InChIKeyZYWZVCJJFMZMIM-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.58
Rot. Bonds5

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

1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 3457778) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID3457778
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIInChI=1S/C17H23N5O3S/c1-11-6-4-5-9-22(11)17-21-20-16(26-17)19-15(23)18-13-10-12(24-2)7-8-14(13)25-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,18,19,20,23)
InChIKeyZYWZVCJJFMZMIM-UHFFFAOYSA-N
XLogP3.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 3457778) is 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is COc1ccc(OC)c(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZYWZVCJJFMZMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-11-6-4-5-9-22(11)17-21-20-16(26-17)19-15(23)18-13-10-12(24-2)7-8-14(13)25-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 377.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 3457778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).