methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate

C17H24N2O5S — CID 140894145

IUPACmethyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-13(2)19(17(21)18-8-10-25(22,23)11-9-18)12-14-4-6-15(7-5-14)16(20)24-3/h4-7,13H,8-12H2,1-3H3
InChIKeyKXXGSRHSJISZKB-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate

methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate (PubChem CID 140894145) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
PubChem CID140894145
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-13(2)19(17(21)18-8-10-25(22,23)11-9-18)12-14-4-6-15(7-5-14)16(20)24-3/h4-7,13H,8-12H2,1-3H3
InChIKeyKXXGSRHSJISZKB-UHFFFAOYSA-N
XLogP1.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate
CID 154989705
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 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-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
methyl 4-[[[(5E)-2,6-difluorohepta-1,5-dien-3-yl]-(morpholine-4-carbonyl)amino]methyl]benzoate
CID 144741542
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894448
methane;methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluoro-4-methylanilino)methyl]benzoate;methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate;piperidine
CID 157384259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate (CID 140894145) is methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)C(C)C)cc1.
What is the InChIKey of methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate?
The InChIKey is KXXGSRHSJISZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13(2)19(17(21)18-8-10-25(22,23)11-9-18)12-14-4-6-15(7-5-14)16(20)24-3/h4-7,13H,8-12H2,1-3H3.
What are the key properties of methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate?
methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate is sourced from PubChem (CID 140894145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).