3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide

C23H22N6O2S — CID 138588083

IUPAC3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide
SMILESCN1CCC(Oc2cccc(C(=O)Nc3cc4cc(-c5nncs5)ccc4nn3)c2)CC1
InChIInChI=1S/C23H22N6O2S/c1-29-9-7-18(8-10-29)31-19-4-2-3-15(12-19)22(30)25-21-13-17-11-16(23-28-24-14-32-23)5-6-20(17)26-27-21/h2-6,11-14,18H,7-10H2,1H3,(H,25,27,30)
InChIKeyLSTTYMQRSDYGSV-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.87
Rot. Bonds5

About 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide

3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide (PubChem CID 138588083) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide
PubChem CID138588083
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide
SMILESCN1CCC(Oc2cccc(C(=O)Nc3cc4cc(-c5nncs5)ccc4nn3)c2)CC1
InChIInChI=1S/C23H22N6O2S/c1-29-9-7-18(8-10-29)31-19-4-2-3-15(12-19)22(30)25-21-13-17-11-16(23-28-24-14-32-23)5-6-20(17)26-27-21/h2-6,11-14,18H,7-10H2,1H3,(H,25,27,30)
InChIKeyLSTTYMQRSDYGSV-UHFFFAOYSA-N
XLogP3.87
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide?
The IUPAC name of 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide (CID 138588083) is 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide is CN1CCC(Oc2cccc(C(=O)Nc3cc4cc(-c5nncs5)ccc4nn3)c2)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide?
The InChIKey is LSTTYMQRSDYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-29-9-7-18(8-10-29)31-19-4-2-3-15(12-19)22(30)25-21-13-17-11-16(23-28-24-14-32-23)5-6-20(17)26-27-21/h2-6,11-14,18H,7-10H2,1H3,(H,25,27,30).
What are the key properties of 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide?
3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide has a molecular weight of 446.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide is sourced from PubChem (CID 138588083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).