N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H26N4O5S — CID 135999076

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(CN2CCc3nc(SCC(=O)Nc4ccc5c(c4)OCCO5)[nH]c(=O)c3C2)c1
InChIInChI=1S/C25H26N4O5S/c1-32-18-4-2-3-16(11-18)13-29-8-7-20-19(14-29)24(31)28-25(27-20)35-15-23(30)26-17-5-6-21-22(12-17)34-10-9-33-21/h2-6,11-12H,7-10,13-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyRCZMILFGXLNPIZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.84
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135999076) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135999076
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(CN2CCc3nc(SCC(=O)Nc4ccc5c(c4)OCCO5)[nH]c(=O)c3C2)c1
InChIInChI=1S/C25H26N4O5S/c1-32-18-4-2-3-16(11-18)13-29-8-7-20-19(14-29)24(31)28-25(27-20)35-15-23(30)26-17-5-6-21-22(12-17)34-10-9-33-21/h2-6,11-12H,7-10,13-15H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyRCZMILFGXLNPIZ-UHFFFAOYSA-N
XLogP2.84
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135914952
N-(1,3-benzodioxol-5-yl)-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135922222
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
N-(3-methoxyphenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631232
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135999067
N-(3-chloro-4-methylphenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135754156
2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135951971
2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135631318
N-(4-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135810191
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135999115
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
N-(3-cyanophenyl)-2-[[6-[(2-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631296

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135999076) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cccc(CN2CCc3nc(SCC(=O)Nc4ccc5c(c4)OCCO5)[nH]c(=O)c3C2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RCZMILFGXLNPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-32-18-4-2-3-16(11-18)13-29-8-7-20-19(14-29)24(31)28-25(27-20)35-15-23(30)26-17-5-6-21-22(12-17)34-10-9-33-21/h2-6,11-12H,7-10,13-15H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 494.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).