(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide

C21H21N3O3S — CID 51659089

IUPAC(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)SCc2cc(=O)n3cc(C)ccc3n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-4-9-19-22-18(10-20(26)24(19)11-13)12-28-15(3)21(27)23-17-7-5-16(6-8-17)14(2)25/h4-11,15H,12H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyJISKEBXGWVDTKQ-HNNXBMFYSA-N
MW395.48 g/mol
LogP3.47
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 51659089) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID51659089
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)SCc2cc(=O)n3cc(C)ccc3n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-4-9-19-22-18(10-20(26)24(19)11-13)12-28-15(3)21(27)23-17-7-5-16(6-8-17)14(2)25/h4-11,15H,12H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyJISKEBXGWVDTKQ-HNNXBMFYSA-N
XLogP3.47
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(4-methylphenyl)methylsulfanyl]propanamide
CID 42950256
N-(4-acetylphenyl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
CID 46581137
N-(4-acetylphenyl)-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 87033749
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42919097
ethyl 2-[4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]phenyl]acetate
CID 46331957
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059912
ethyl 4-[[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356548
2-[[4-acetyl-2-(methoxymethyl)phenoxy]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2470839
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 8580106
N-(4-acetylphenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]propanamide
CID 42950261

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 51659089) is (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)SCc2cc(=O)n3cc(C)ccc3n2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is JISKEBXGWVDTKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-4-9-19-22-18(10-20(26)24(19)11-13)12-28-15(3)21(27)23-17-7-5-16(6-8-17)14(2)25/h4-11,15H,12H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 51659089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).