N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N6O3S — CID 20899123

IUPACN-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccccn4c3=O)n2C)cc1
InChIInChI=1S/C23H22N6O3S/c1-14-18(22(32)29-11-5-4-6-19(29)24-14)12-20-26-27-23(28(20)3)33-13-21(31)25-17-9-7-16(8-10-17)15(2)30/h4-11H,12-13H2,1-3H3,(H,25,31)
InChIKeyWXYVHAIWFUSBCC-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.66
Rot. Bonds7

About N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 20899123) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID20899123
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccccn4c3=O)n2C)cc1
InChIInChI=1S/C23H22N6O3S/c1-14-18(22(32)29-11-5-4-6-19(29)24-14)12-20-26-27-23(28(20)3)33-13-21(31)25-17-9-7-16(8-10-17)15(2)30/h4-11H,12-13H2,1-3H3,(H,25,31)
InChIKeyWXYVHAIWFUSBCC-UHFFFAOYSA-N
XLogP2.66
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 20899107
(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 92500896
N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50751154
2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 20899093
2-[[5-[(2,8-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 20899067
2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20899079
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20899095
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308763
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
N-(3-acetylphenyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714618
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304223
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 20899123) is N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccccn4c3=O)n2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WXYVHAIWFUSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14-18(22(32)29-11-5-4-6-19(29)24-14)12-20-26-27-23(28(20)3)33-13-21(31)25-17-9-7-16(8-10-17)15(2)30/h4-11H,12-13H2,1-3H3,(H,25,31).
What are the key properties of N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.54 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 20899123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).