N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide

C21H19N5O2S — CID 172673887

IUPACN-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide
SMILESCc1cnc(Cn2ccc(C)c(C(=O)NCc3cccc4ncsc34)c2=O)cn1
InChIInChI=1S/C21H19N5O2S/c1-13-6-7-26(11-16-10-22-14(2)8-23-16)21(28)18(13)20(27)24-9-15-4-3-5-17-19(15)29-12-25-17/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)
InChIKeyYANTWDSXZUNSCN-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.84
Rot. Bonds5

About N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide

N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 172673887) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID172673887
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide
SMILESCc1cnc(Cn2ccc(C)c(C(=O)NCc3cccc4ncsc34)c2=O)cn1
InChIInChI=1S/C21H19N5O2S/c1-13-6-7-26(11-16-10-22-14(2)8-23-16)21(28)18(13)20(27)24-9-15-4-3-5-17-19(15)29-12-25-17/h3-8,10,12H,9,11H2,1-2H3,(H,24,27)
InChIKeyYANTWDSXZUNSCN-UHFFFAOYSA-N
XLogP2.84
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide (CID 172673887) is N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide is Cc1cnc(Cn2ccc(C)c(C(=O)NCc3cccc4ncsc34)c2=O)cn1.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is YANTWDSXZUNSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-6-7-26(11-16-10-22-14(2)8-23-16)21(28)18(13)20(27)24-9-15-4-3-5-17-19(15)29-12-25-17/h3-8,10,12H,9,11H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide?
N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 172673887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).