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

C23H27ClN4O2S — CID 78262195

IUPAC2-[(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
SMILESCc1ccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)cc1Cl
InChIInChI=1S/C23H27ClN4O2S/c1-15-7-8-17(11-19(15)24)25-21(29)14-31-23-26-20-9-10-28(13-18(20)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11,18,20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30)
InChIKeyJEBFIHURCMPTFZ-UHFFFAOYSA-N
MW459.02 g/mol
LogP3.21
Rot. Bonds6

About 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

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 (PubChem CID 78262195) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID78262195
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name2-[(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
SMILESCc1ccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)cc1Cl
InChIInChI=1S/C23H27ClN4O2S/c1-15-7-8-17(11-19(15)24)25-21(29)14-31-23-26-20-9-10-28(13-18(20)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11,18,20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30)
InChIKeyJEBFIHURCMPTFZ-UHFFFAOYSA-N
XLogP3.21
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[[6-[(4-fluorophenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 75157928
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
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
6-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one
CID 75271656
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-chloro-4-methylphenyl)urea
CID 46389874
methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
N-(3-chloro-4-methylphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979400
1-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
N-(3-chloro-4-methylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024309
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
CID 73329711
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccccc4)CCC3N2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is JEBFIHURCMPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-15-7-8-17(11-19(15)24)25-21(29)14-31-23-26-20-9-10-28(13-18(20)22(30)27-23)12-16-5-3-2-4-6-16/h2-8,11,18,20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 459.02 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78262195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).