2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole

C22H22N6OS — CID 154882964

IUPAC2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(c3nc(C)nc4cnccc34)CC2)s1
InChIInChI=1S/C22H22N6OS/c1-14-24-18-13-23-10-7-16(18)20(25-14)28-11-8-15(9-12-28)21-26-27-22(30-21)17-5-3-4-6-19(17)29-2/h3-7,10,13,15H,8-9,11-12H2,1-2H3
InChIKeyDIQXOGAUJLQPGL-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.24
Rot. Bonds4

About 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole

2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole (PubChem CID 154882964) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole
PubChem CID154882964
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(c3nc(C)nc4cnccc34)CC2)s1
InChIInChI=1S/C22H22N6OS/c1-14-24-18-13-23-10-7-16(18)20(25-14)28-11-8-15(9-12-28)21-26-27-22(30-21)17-5-3-4-6-19(17)29-2/h3-7,10,13,15H,8-9,11-12H2,1-2H3
InChIKeyDIQXOGAUJLQPGL-UHFFFAOYSA-N
XLogP4.24
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole (CID 154882964) is 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole is COc1ccccc1-c1nnc(C2CCN(c3nc(C)nc4cnccc34)CC2)s1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole?
The InChIKey is DIQXOGAUJLQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-14-24-18-13-23-10-7-16(18)20(25-14)28-11-8-15(9-12-28)21-26-27-22(30-21)17-5-3-4-6-19(17)29-2/h3-7,10,13,15H,8-9,11-12H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole?
2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole has a molecular weight of 418.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 154882964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).