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

C23H23ClN6O3S — CID 20899095

IUPACN-(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
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1Cl
InChIInChI=1S/C23H23ClN6O3S/c1-13-6-5-9-30-21(13)25-14(2)16(22(30)32)11-19-27-28-23(29(19)3)34-12-20(31)26-15-7-8-18(33-4)17(24)10-15/h5-10H,11-12H2,1-4H3,(H,26,31)
InChIKeyNPBCKNWKYIZJFV-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.42
Rot. Bonds7

About 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

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 (PubChem CID 20899095) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID20899095
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC NameN-(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
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1Cl
InChIInChI=1S/C23H23ClN6O3S/c1-13-6-5-9-30-21(13)25-14(2)16(22(30)32)11-19-27-28-23(29(19)3)34-12-20(31)26-15-7-8-18(33-4)17(24)10-15/h5-10H,11-12H2,1-4H3,(H,26,31)
InChIKeyNPBCKNWKYIZJFV-UHFFFAOYSA-N
XLogP3.42
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 20899087
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
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
N-(3-chloro-4-methoxyphenyl)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 46332044
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 3164689
3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 20899074
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859641
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1Cl.
What is the InChIKey of 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?
The InChIKey is NPBCKNWKYIZJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-13-6-5-9-30-21(13)25-14(2)16(22(30)32)11-19-27-28-23(29(19)3)34-12-20(31)26-15-7-8-18(33-4)17(24)10-15/h5-10H,11-12H2,1-4H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 499.00 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20899095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).