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

C23H27FN4O2S — CID 75157928

IUPAC2-[[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
SMILESCc1cccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccc(F)cc4)CCC3N2)c1
InChIInChI=1S/C23H27FN4O2S/c1-15-3-2-4-18(11-15)25-21(29)14-31-23-26-20-9-10-28(13-19(20)22(30)27-23)12-16-5-7-17(24)8-6-16/h2-8,11,19-20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30)
InChIKeyWJTNQLZKGFEWCE-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.70
Rot. Bonds6

About 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

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 (PubChem CID 75157928) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID75157928
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name2-[[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
SMILESCc1cccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccc(F)cc4)CCC3N2)c1
InChIInChI=1S/C23H27FN4O2S/c1-15-3-2-4-18(11-15)25-21(29)14-31-23-26-20-9-10-28(13-19(20)22(30)27-23)12-16-5-7-17(24)8-6-16/h2-8,11,19-20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30)
InChIKeyWJTNQLZKGFEWCE-UHFFFAOYSA-N
XLogP2.70
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 75271319
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
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
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-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
1-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)-2-oxopyridine-3-carboxamide
CID 7597691
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
1-[(4-bromophenyl)methyl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 43919037
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
CID 85465566
4-[(3-hydroxyazetidin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 146477166
N-(3-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063837
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)CSC2NC(=O)C3CN(Cc4ccc(F)cc4)CCC3N2)c1.
What is the InChIKey of 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?
The InChIKey is WJTNQLZKGFEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-15-3-2-4-18(11-15)25-21(29)14-31-23-26-20-9-10-28(13-19(20)22(30)27-23)12-16-5-7-17(24)8-6-16/h2-8,11,19-20,23,26H,9-10,12-14H2,1H3,(H,25,29)(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 442.56 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75157928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).