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

C22H20N6OS — CID 135335325

IUPACN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cncc(-c2nnc(C(=O)NCc3cnc(-c4ccnc(C)c4)c(C)c3)s2)c1
InChIInChI=1S/C22H20N6OS/c1-13-6-18(12-23-9-13)21-27-28-22(30-21)20(29)26-11-16-7-14(2)19(25-10-16)17-4-5-24-15(3)8-17/h4-10,12H,11H2,1-3H3,(H,26,29)
InChIKeyCQAUHKTXOYMSLC-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.91
Rot. Bonds5

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

N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 135335325) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID135335325
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cncc(-c2nnc(C(=O)NCc3cnc(-c4ccnc(C)c4)c(C)c3)s2)c1
InChIInChI=1S/C22H20N6OS/c1-13-6-18(12-23-9-13)21-27-28-22(30-21)20(29)26-11-16-7-14(2)19(25-10-16)17-4-5-24-15(3)8-17/h4-10,12H,11H2,1-3H3,(H,26,29)
InChIKeyCQAUHKTXOYMSLC-UHFFFAOYSA-N
XLogP3.91
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (CID 135335325) is N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is Cc1cncc(-c2nnc(C(=O)NCc3cnc(-c4ccnc(C)c4)c(C)c3)s2)c1.
What is the InChIKey of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CQAUHKTXOYMSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-13-6-18(12-23-9-13)21-27-28-22(30-21)20(29)26-11-16-7-14(2)19(25-10-16)17-4-5-24-15(3)8-17/h4-10,12H,11H2,1-3H3,(H,26,29).
What are the key properties of N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?
N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-(5-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 135335325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).