2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C25H29N3O5S — CID 5096368

IUPAC2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H29N3O5S/c1-3-4-5-6-13-31-19-10-7-17(8-11-19)26-24(30)22-15-23(29)28(2)25(34-22)27-18-9-12-20-21(14-18)33-16-32-20/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,26,30)/b27-25+
InChIKeyBOGDQDIHXNBJHD-IMVLJIQESA-N
MW483.59 g/mol
LogP4.96
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide

2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5096368) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID5096368
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H29N3O5S/c1-3-4-5-6-13-31-19-10-7-17(8-11-19)26-24(30)22-15-23(29)28(2)25(34-22)27-18-9-12-20-21(14-18)33-16-32-20/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,26,30)/b27-25+
InChIKeyBOGDQDIHXNBJHD-IMVLJIQESA-N
XLogP4.96
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 5244088
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 41065722
(6S)-2-(1,3-benzodioxol-5-ylimino)-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133398
2-(1,3-benzodioxol-5-ylimino)-N-(4-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139964
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3762773
2-(1,3-benzodioxol-5-ylimino)-N-(3,4-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096365
2-(1,3-benzodioxol-5-ylimino)-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4109125
2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3142219
(6S)-2-(1,3-benzodioxol-5-ylimino)-3-methyl-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1133415
2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140609
(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114374

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 5096368) is 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is BOGDQDIHXNBJHD-IMVLJIQESA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-3-4-5-6-13-31-19-10-7-17(8-11-19)26-24(30)22-15-23(29)28(2)25(34-22)27-18-9-12-20-21(14-18)33-16-32-20/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,26,30)/b27-25+.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5096368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).