ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C23H25N3O5S3 — CID 16934254

IUPACethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4SC)CC3)sc2c1
InChIInChI=1S/C23H25N3O5S3/c1-3-31-22(28)16-8-9-17-19(14-16)33-23(24-17)25-21(27)15-10-12-26(13-11-15)34(29,30)20-7-5-4-6-18(20)32-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,25,27)
InChIKeyJCRKJVAZXTZPTI-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 16934254) has the molecular formula C23H25N3O5S3 and a molecular weight of 519.67 g/mol. Its IUPAC name is ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID16934254
Molecular FormulaC23H25N3O5S3
Molecular Weight519.67 g/mol
Exact Mass519.10
IUPAC Nameethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4SC)CC3)sc2c1
InChIInChI=1S/C23H25N3O5S3/c1-3-31-22(28)16-8-9-17-19(14-16)33-23(24-17)25-21(27)15-10-12-26(13-11-15)34(29,30)20-7-5-4-6-18(20)32-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,25,27)
InChIKeyJCRKJVAZXTZPTI-UHFFFAOYSA-N
XLogP4.23
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16828350
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284
1-(2-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26909695
ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53094671
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16828255
1-(2-methylsulfanylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828269
1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828258
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 16934254) is ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4SC)CC3)sc2c1.
What is the InChIKey of ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JCRKJVAZXTZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S3/c1-3-31-22(28)16-8-9-17-19(14-16)33-23(24-17)25-21(27)15-10-12-26(13-11-15)34(29,30)20-7-5-4-6-18(20)32-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16934254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).