4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide

C21H25N3O3S — CID 46279562

IUPAC4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1cccc(CNC(=O)CCC(=O)N2CCSc3nc(C)cc(C)c32)c1
InChIInChI=1S/C21H25N3O3S/c1-14-11-15(2)23-21-20(14)24(9-10-28-21)19(26)8-7-18(25)22-13-16-5-4-6-17(12-16)27-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,25)
InChIKeyLGVQAZYNGVEXSZ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.24
Rot. Bonds6

About 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide

4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 46279562) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID46279562
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1cccc(CNC(=O)CCC(=O)N2CCSc3nc(C)cc(C)c32)c1
InChIInChI=1S/C21H25N3O3S/c1-14-11-15(2)23-21-20(14)24(9-10-28-21)19(26)8-7-18(25)22-13-16-5-4-6-17(12-16)27-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,25)
InChIKeyLGVQAZYNGVEXSZ-UHFFFAOYSA-N
XLogP3.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]thiazine-1-carboxamide
CID 20920699
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
3,3,3-trifluoro-N-[(3-methoxyphenyl)methyl]propanamide
CID 51076753
N-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
CID 7711248
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693
2-(3-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-4,6-dimethyl-3-pyridinyl]methyl]acetamide
CID 53148124
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
N-[(3-methoxyphenyl)methyl]-3-(3-methylpyrazol-1-yl)butanamide
CID 46339681
N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide
CID 71802647
N-[(3-methoxyphenyl)methyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 20928946

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide (CID 46279562) is 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide is COc1cccc(CNC(=O)CCC(=O)N2CCSc3nc(C)cc(C)c32)c1.
What is the InChIKey of 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is LGVQAZYNGVEXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-11-15(2)23-21-20(14)24(9-10-28-21)19(26)8-7-18(25)22-13-16-5-4-6-17(12-16)27-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,22,25).
What are the key properties of 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide?
4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 399.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dimethyl-2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 46279562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).