methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate

C16H24N2O5S — CID 154989705

IUPACmethyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate
SMILESCCN(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C16H24N2O5S/c1-3-17(16(20)18-8-10-24(21,22)11-9-18)12-13-4-6-14(7-5-13)15(19)23-2/h4-7,21-22H,3,8-12H2,1-2H3
InChIKeyVYJUBNANTOKGCJ-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate

methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate (PubChem CID 154989705) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate
PubChem CID154989705
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate
SMILESCCN(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCS(O)(O)CC1
InChIInChI=1S/C16H24N2O5S/c1-3-17(16(20)18-8-10-24(21,22)11-9-18)12-13-4-6-14(7-5-13)15(19)23-2/h4-7,21-22H,3,8-12H2,1-2H3
InChIKeyVYJUBNANTOKGCJ-UHFFFAOYSA-N
XLogP2.48
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)-propan-2-ylamino]methyl]benzoate
CID 140894145
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-benzyl-N,4-diethylpiperazine-1-carboxamide
CID 108988476
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(piperazin-1-ylmethyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 154989783
4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-2-methylanilino)methyl]benzoic acid
CID 134584942
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate (CID 154989705) is methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate is CCN(Cc1ccc(C(=O)OC)cc1)C(=O)N1CCS(O)(O)CC1.
What is the InChIKey of methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate?
The InChIKey is VYJUBNANTOKGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-17(16(20)18-8-10-24(21,22)11-9-18)12-13-4-6-14(7-5-13)15(19)23-2/h4-7,21-22H,3,8-12H2,1-2H3.
What are the key properties of methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate?
methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate has a molecular weight of 356.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-ethylamino]methyl]benzoate is sourced from PubChem (CID 154989705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).