6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one

C23H25ClN4OS — CID 164550365

IUPAC6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one
SMILESCCCCNc1nc2c(n1-c1ccccc1)C(=O)C(c1ccc(Cl)cc1)SN2CC
InChIInChI=1S/C23H25ClN4OS/c1-3-5-15-25-23-26-22-19(28(23)18-9-7-6-8-10-18)20(29)21(30-27(22)4-2)16-11-13-17(24)14-12-16/h6-14,21H,3-5,15H2,1-2H3,(H,25,26)
InChIKeyLSTRUNFZNZWGRC-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.15
Rot. Bonds7

About 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one

6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one (PubChem CID 164550365) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one.

Molecular Properties

Compound Name6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one
PubChem CID164550365
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one
SMILESCCCCNc1nc2c(n1-c1ccccc1)C(=O)C(c1ccc(Cl)cc1)SN2CC
InChIInChI=1S/C23H25ClN4OS/c1-3-5-15-25-23-26-22-19(28(23)18-9-7-6-8-10-18)20(29)21(30-27(22)4-2)16-11-13-17(24)14-12-16/h6-14,21H,3-5,15H2,1-2H3,(H,25,26)
InChIKeyLSTRUNFZNZWGRC-UHFFFAOYSA-N
XLogP6.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one
CID 170309779
3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 139236813
3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one
CID 171342812
2-[3-(dimethylamino)propylamino]-3-phenylquinazolin-4-one
CID 53368642
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002
4-(butylamino)-2-(3-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 141107443
8-hydroxy-2-(octylamino)-3,5-diphenyl-5H-chromeno[2,3-d]pyrimidin-4-one
CID 172907452
2-(butylamino)-1-methylquinazolin-4-one
CID 10513705
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-methyl-8-(propylamino)-2H-purin-6-one
CID 135268820
[(1R)-1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-pentylazanium
CID 7201809
3-butyl-4-chloro-1-phenylquinolin-2-one
CID 139216420

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one?
The IUPAC name of 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one (CID 164550365) is 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one.
What is the SMILES notation for 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one?
The canonical SMILES for 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one is CCCCNc1nc2c(n1-c1ccccc1)C(=O)C(c1ccc(Cl)cc1)SN2CC.
What is the InChIKey of 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one?
The InChIKey is LSTRUNFZNZWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-3-5-15-25-23-26-22-19(28(23)18-9-7-6-8-10-18)20(29)21(30-27(22)4-2)16-11-13-17(24)14-12-16/h6-14,21H,3-5,15H2,1-2H3,(H,25,26).
What are the key properties of 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one?
6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one has a molecular weight of 441.00 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one is sourced from PubChem (CID 164550365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).