N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C23H22N4O4S2 — CID 42277227

IUPACN-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C23H22N4O4S2/c1-13-17(9-25-21(28)14-3-4-19-20(7-14)31-12-30-19)16-5-6-27(10-15(16)8-24-13)22(29)18-11-33-23(26-18)32-2/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,25,28)
InChIKeyJTCJIANYJLABBG-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.43
Rot. Bonds5

About N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42277227) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42277227
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC NameN-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C23H22N4O4S2/c1-13-17(9-25-21(28)14-3-4-19-20(7-14)31-12-30-19)16-5-6-27(10-15(16)8-24-13)22(29)18-11-33-23(26-18)32-2/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,25,28)
InChIKeyJTCJIANYJLABBG-UHFFFAOYSA-N
XLogP3.43
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 42277227) is N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cs1.
What is the InChIKey of N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JTCJIANYJLABBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-13-17(9-25-21(28)14-3-4-19-20(7-14)31-12-30-19)16-5-6-27(10-15(16)8-24-13)22(29)18-11-33-23(26-18)32-2/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-7-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42277227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).