methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate

C24H30N2O4S — CID 174186428

IUPACmethyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NCCOc3ccccc3)CCSCC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-18(19-8-10-20(11-9-19)22(27)29-2)26-23(28)24(12-16-31-17-13-24)25-14-15-30-21-6-4-3-5-7-21/h3-11,18,25H,12-17H2,1-2H3,(H,26,28)
InChIKeyYCQXSIJCFPEZLR-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.58
Rot. Bonds9

About methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate (PubChem CID 174186428) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
PubChem CID174186428
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Namemethyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C2(NCCOc3ccccc3)CCSCC2)cc1
InChIInChI=1S/C24H30N2O4S/c1-18(19-8-10-20(11-9-19)22(27)29-2)26-23(28)24(12-16-31-17-13-24)25-14-15-30-21-6-4-3-5-7-21/h3-11,18,25H,12-17H2,1-2H3,(H,26,28)
InChIKeyYCQXSIJCFPEZLR-UHFFFAOYSA-N
XLogP3.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364986
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
CID 174186419
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125
methyl 4-[(1S)-1-[[(2R,4S)-4-hydroxy-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530127
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate (CID 174186428) is methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)C2(NCCOc3ccccc3)CCSCC2)cc1.
What is the InChIKey of methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is YCQXSIJCFPEZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-18(19-8-10-20(11-9-19)22(27)29-2)26-23(28)24(12-16-31-17-13-24)25-14-15-30-21-6-4-3-5-7-21/h3-11,18,25H,12-17H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 442.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 174186428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).