N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C26H26N4O6S — CID 140894264

IUPACN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESNNC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H26N4O6S/c27-28-25(31)20-3-1-18(2-4-20)16-30(26(32)29-11-13-37(33,34)14-12-29)22-8-5-19(6-9-22)21-7-10-23-24(15-21)36-17-35-23/h1-10,15H,11-14,16-17,27H2,(H,28,31)
InChIKeyYMPMOPFEGOUULS-UHFFFAOYSA-N
MW522.58 g/mol
LogP2.54
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894264) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID140894264
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESNNC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C26H26N4O6S/c27-28-25(31)20-3-1-18(2-4-20)16-30(26(32)29-11-13-37(33,34)14-12-29)22-8-5-19(6-9-22)21-7-10-23-24(15-21)36-17-35-23/h1-10,15H,11-14,16-17,27H2,(H,28,31)
InChIKeyYMPMOPFEGOUULS-UHFFFAOYSA-N
XLogP2.54
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158141376
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
N-[4-(furan-3-yl)phenyl]-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140895041
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908
methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate
CID 147480617
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894947
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894376
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-pyridin-3-ylphenyl)thiomorpholine-4-carboxamide
CID 163641418
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584488
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159903665
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894264) is N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is NNC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is YMPMOPFEGOUULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c27-28-25(31)20-3-1-18(2-4-20)16-30(26(32)29-11-13-37(33,34)14-12-29)22-8-5-19(6-9-22)21-7-10-23-24(15-21)36-17-35-23/h1-10,15H,11-14,16-17,27H2,(H,28,31).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).