3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide

C22H22N6OS — CID 166680183

IUPAC3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ncc(CN3N=C(c4cccnc4C)SC3C(N)=O)cc2C)ccn1
InChIInChI=1S/C22H22N6OS/c1-13-9-16(11-26-19(13)17-6-8-24-14(2)10-17)12-28-22(20(23)29)30-21(27-28)18-5-4-7-25-15(18)3/h4-11,22H,12H2,1-3H3,(H2,23,29)
InChIKeyJDFQRLDKOZAEFN-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.19
Rot. Bonds5

About 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide

3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide (PubChem CID 166680183) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide
PubChem CID166680183
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ncc(CN3N=C(c4cccnc4C)SC3C(N)=O)cc2C)ccn1
InChIInChI=1S/C22H22N6OS/c1-13-9-16(11-26-19(13)17-6-8-24-14(2)10-17)12-28-22(20(23)29)30-21(27-28)18-5-4-7-25-15(18)3/h4-11,22H,12H2,1-3H3,(H2,23,29)
InChIKeyJDFQRLDKOZAEFN-UHFFFAOYSA-N
XLogP3.19
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide (CID 166680183) is 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide is Cc1cc(-c2ncc(CN3N=C(c4cccnc4C)SC3C(N)=O)cc2C)ccn1.
What is the InChIKey of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JDFQRLDKOZAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-13-9-16(11-26-19(13)17-6-8-24-14(2)10-17)12-28-22(20(23)29)30-21(27-28)18-5-4-7-25-15(18)3/h4-11,22H,12H2,1-3H3,(H2,23,29).
What are the key properties of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide?
3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(2-methyl-3-pyridinyl)-2H-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 166680183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).