2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C25H28N4O5S — CID 135518927

IUPAC2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30)
InChIKeyHPVUBBCHWWXHQA-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.13
Rot. Bonds9

About 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 135518927) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID135518927
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30)
InChIKeyHPVUBBCHWWXHQA-UHFFFAOYSA-N
XLogP4.13
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135460449
(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135534052
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162
(2Z)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135408487
(2Z)-N-(4-butoxyphenyl)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135468545
(2Z,6R)-N-(4-ethoxyphenyl)-2-[(Z)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135906137
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98142400
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 135518927) is 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is HPVUBBCHWWXHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135518927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).