2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C23H25ClN4O4S — CID 73220655

IUPAC2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSC1NC(=O)C2CN(Cc3ccc4c(c3)OCO4)CCC2N1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O4S/c24-15-2-1-3-16(9-15)25-21(29)12-33-23-26-18-6-7-28(11-17(18)22(30)27-23)10-14-4-5-19-20(8-14)32-13-31-19/h1-5,8-9,17-18,23,26H,6-7,10-13H2,(H,25,29)(H,27,30)
InChIKeyROFNCXHTSMCFLI-UHFFFAOYSA-N
MW489.00 g/mol
LogP2.63
Rot. Bonds6

About 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 73220655) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID73220655
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSC1NC(=O)C2CN(Cc3ccc4c(c3)OCO4)CCC2N1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O4S/c24-15-2-1-3-16(9-15)25-21(29)12-33-23-26-18-6-7-28(11-17(18)22(30)27-23)10-14-4-5-19-20(8-14)32-13-31-19/h1-5,8-9,17-18,23,26H,6-7,10-13H2,(H,25,29)(H,27,30)
InChIKeyROFNCXHTSMCFLI-UHFFFAOYSA-N
XLogP2.63
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide with MolForge

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Related Compounds

2-[(6-benzyl-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 78262195
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 78208831
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxyphenyl)propanamide
CID 51837544
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78232073
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 2979255
4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 69395798
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74611364
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242
ethyl 4-[[2-[[4-oxo-6-(2-phenylethyl)-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 78262212
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 73220655) is 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is O=C(CSC1NC(=O)C2CN(Cc3ccc4c(c3)OCO4)CCC2N1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is ROFNCXHTSMCFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c24-15-2-1-3-16(9-15)25-21(29)12-33-23-26-18-6-7-28(11-17(18)22(30)27-23)10-14-4-5-19-20(8-14)32-13-31-19/h1-5,8-9,17-18,23,26H,6-7,10-13H2,(H,25,29)(H,27,30).
What are the key properties of 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 489.00 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 73220655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).