ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate

C26H29N3O5S2 — CID 83288072

IUPACethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(Cn3ccs/c3=N\S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C26H29N3O5S2/c1-3-34-25(31)21-11-13-28(14-12-21)24(30)22-6-4-5-20(17-22)18-29-15-16-35-26(29)27-36(32,33)23-9-7-19(2)8-10-23/h4-10,15-17,21H,3,11-14,18H2,1-2H3/b27-26-
InChIKeyLWVIEPWEXBEFAM-RQZHXJHFSA-N
MW527.67 g/mol
LogP3.61
Rot. Bonds7

About ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 83288072) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate
PubChem CID83288072
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Nameethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(Cn3ccs/c3=N\S(=O)(=O)c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C26H29N3O5S2/c1-3-34-25(31)21-11-13-28(14-12-21)24(30)22-6-4-5-20(17-22)18-29-15-16-35-26(29)27-36(32,33)23-9-7-19(2)8-10-23/h4-10,15-17,21H,3,11-14,18H2,1-2H3/b27-26-
InChIKeyLWVIEPWEXBEFAM-RQZHXJHFSA-N
XLogP3.61
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-[3-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 75612001
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
ethyl 1-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761105
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 16561302
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019485

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate (CID 83288072) is ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(Cn3ccs/c3=N\S(=O)(=O)c3ccc(C)cc3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is LWVIEPWEXBEFAM-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-3-34-25(31)21-11-13-28(14-12-21)24(30)22-6-4-5-20(17-22)18-29-15-16-35-26(29)27-36(32,33)23-9-7-19(2)8-10-23/h4-10,15-17,21H,3,11-14,18H2,1-2H3/b27-26-.
What are the key properties of ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(2Z)-2-(4-methylphenyl)sulfonylimino-1,3-thiazol-3-yl]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 83288072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).