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

C21H20N6OS — CID 166680111

IUPAC3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ncc(CN3N=C(c4ccccn4)SC3C(N)=O)cc2C)ccn1
InChIInChI=1S/C21H20N6OS/c1-13-9-15(11-25-18(13)16-6-8-23-14(2)10-16)12-27-21(19(22)28)29-20(26-27)17-5-3-4-7-24-17/h3-11,21H,12H2,1-2H3,(H2,22,28)
InChIKeyLPPQVOOROVQKSE-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.88
Rot. Bonds5

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

3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide (PubChem CID 166680111) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide
PubChem CID166680111
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ncc(CN3N=C(c4ccccn4)SC3C(N)=O)cc2C)ccn1
InChIInChI=1S/C21H20N6OS/c1-13-9-15(11-25-18(13)16-6-8-23-14(2)10-16)12-27-21(19(22)28)29-20(26-27)17-5-3-4-7-24-17/h3-11,21H,12H2,1-2H3,(H2,22,28)
InChIKeyLPPQVOOROVQKSE-UHFFFAOYSA-N
XLogP2.88
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.88
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-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide (CID 166680111) is 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-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-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide is Cc1cc(-c2ncc(CN3N=C(c4ccccn4)SC3C(N)=O)cc2C)ccn1.
What is the InChIKey of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LPPQVOOROVQKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-9-15(11-25-18(13)16-6-8-23-14(2)10-16)12-27-21(19(22)28)29-20(26-27)17-5-3-4-7-24-17/h3-11,21H,12H2,1-2H3,(H2,22,28).
What are the key properties of 3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide?
3-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 2.88, 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-pyridin-2-yl-2H-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 166680111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).