N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide

C27H26N4O4S — CID 23476017

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3c2CN(C)CC3)cc1
InChIInChI=1S/C27H26N4O4S/c1-31-10-9-22-21(14-31)26(18-4-6-19(33-2)7-5-18)20(12-28)27(30-22)36-15-25(32)29-13-17-3-8-23-24(11-17)35-16-34-23/h3-8,11H,9-10,13-16H2,1-2H3,(H,29,32)
InChIKeyYGOKWJUGUOXRJB-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.75
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide (PubChem CID 23476017) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
PubChem CID23476017
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3c2CN(C)CC3)cc1
InChIInChI=1S/C27H26N4O4S/c1-31-10-9-22-21(14-31)26(18-4-6-19(33-2)7-5-18)20(12-28)27(30-22)36-15-25(32)29-13-17-3-8-23-24(11-17)35-16-34-23/h3-8,11H,9-10,13-16H2,1-2H3,(H,29,32)
InChIKeyYGOKWJUGUOXRJB-UHFFFAOYSA-N
XLogP3.75
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 661987
methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475948
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476006
(4-methylphenyl) 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475934
6-methyl-2-phenacylsulfanyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 11988182
(3-methylphenyl) 2-[[3-cyano-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23476039
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476042
ethyl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476159
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
propan-2-yl 2-[(3-cyano-6-methyl-4-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetate
CID 23476160
2-[[3-cyano-4-(furan-2-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23475995
(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475961

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide (CID 23476017) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide is COc1ccc(-c2c(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3c2CN(C)CC3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide?
The InChIKey is YGOKWJUGUOXRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-31-10-9-22-21(14-31)26(18-4-6-19(33-2)7-5-18)20(12-28)27(30-22)36-15-25(32)29-13-17-3-8-23-24(11-17)35-16-34-23/h3-8,11H,9-10,13-16H2,1-2H3,(H,29,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide has a molecular weight of 502.60 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23476017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).