methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate

C26H26N2O5S — CID 140894306

IUPACmethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-33-25(29)22-12-10-20(11-13-22)19-28(26(30)27-14-16-34(31,32)17-15-27)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-13,18H,14-17,19H2,1H3
InChIKeyWUFALONLJGFXER-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate

methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate (PubChem CID 140894306) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
PubChem CID140894306
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Namemethyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H26N2O5S/c1-33-25(29)22-12-10-20(11-13-22)19-28(26(30)27-14-16-34(31,32)17-15-27)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-13,18H,14-17,19H2,1H3
InChIKeyWUFALONLJGFXER-UHFFFAOYSA-N
XLogP4.00
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
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-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
CID 140894145
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate (CID 140894306) is methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate?
The InChIKey is WUFALONLJGFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-33-25(29)22-12-10-20(11-13-22)19-28(26(30)27-14-16-34(31,32)17-15-27)24-9-5-8-23(18-24)21-6-3-2-4-7-21/h2-13,18H,14-17,19H2,1H3.
What are the key properties of methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate?
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate has a molecular weight of 478.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate is sourced from PubChem (CID 140894306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).