N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide

C18H19ClN4O2S — CID 141454242

IUPACN-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
SMILESCCCCNC(=O)Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12
InChIInChI=1S/C18H19ClN4O2S/c1-2-3-8-20-16(24)10-13-11-26-18-21-17(25)15(22-23(13)18)9-12-6-4-5-7-14(12)19/h4-7,11H,2-3,8-10H2,1H3,(H,20,24)
InChIKeyYGYSKKHVPAHOCX-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.85
Rot. Bonds7

About N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide

N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide (PubChem CID 141454242) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
PubChem CID141454242
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
SMILESCCCCNC(=O)Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12
InChIInChI=1S/C18H19ClN4O2S/c1-2-3-8-20-16(24)10-13-11-26-18-21-17(25)15(22-23(13)18)9-12-6-4-5-7-14(12)19/h4-7,11H,2-3,8-10H2,1H3,(H,20,24)
InChIKeyYGYSKKHVPAHOCX-UHFFFAOYSA-N
XLogP2.85
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454225
2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 141454227
N-[(2,4-dichlorophenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454257
6-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534025
methyl N'-[3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propyl]-N-cyanocarbamimidothioate
CID 12850840
N-[(2-chlorophenyl)methyl]-2-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 141442386
6-[(2-Chlorophenyl)methyl]-3-methyl-2-(pyrrolidine-1-carbonyl)-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 141443698
6-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443699
N,6-bis[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443700
N-butyl-6-[(2-chlorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141443717
N-butyl-2-[6-[(4-methylphenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454183
N-[(2-chlorophenyl)methyl]-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454185

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The IUPAC name of N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide (CID 141454242) is N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide is CCCCNC(=O)Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12.
What is the InChIKey of N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
The InChIKey is YGYSKKHVPAHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-2-3-8-20-16(24)10-13-11-26-18-21-17(25)15(22-23(13)18)9-12-6-4-5-7-14(12)19/h4-7,11H,2-3,8-10H2,1H3,(H,20,24).
What are the key properties of N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide?
N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide has a molecular weight of 390.90 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide is sourced from PubChem (CID 141454242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).