ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate

C29H28ClN3O6S — CID 46374051

IUPACethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIInChI=1S/C29H28ClN3O6S/c1-2-39-29(36)32-14-12-22(13-15-32)31-27(34)20-10-11-26-24(17-20)33(18-19-6-5-7-21(30)16-19)28(35)23-8-3-4-9-25(23)40(26,37)38/h3-11,16-17,22H,2,12-15,18H2,1H3,(H,31,34)
InChIKeyIZLJLQLUWCJEED-UHFFFAOYSA-N
MW582.08 g/mol
LogP4.68
Rot. Bonds5

About ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 46374051) has the molecular formula C29H28ClN3O6S and a molecular weight of 582.08 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID46374051
Molecular FormulaC29H28ClN3O6S
Molecular Weight582.08 g/mol
Exact Mass581.14
IUPAC Nameethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIInChI=1S/C29H28ClN3O6S/c1-2-39-29(36)32-14-12-22(13-15-32)31-27(34)20-10-11-26-24(17-20)33(18-19-6-5-7-21(30)16-19)28(35)23-8-3-4-9-25(23)40(26,37)38/h3-11,16-17,22H,2,12-15,18H2,1H3,(H,31,34)
InChIKeyIZLJLQLUWCJEED-UHFFFAOYSA-N
XLogP4.68
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.08
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[(3-chlorophenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 95712987
N-[3-(azepan-1-ium-1-yl)propyl]-5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4296042
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
5-[(3-chlorophenyl)methyl]-N-[2-(methoxyamino)ethyl]-11-methylidene-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 144671207
N-butyl-5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861144
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
5-[(3-chlorophenyl)methyl]-N-(2-cyanoethyl)-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4131230
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255392
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
N-[2-(dibutylamino)ethyl]-5-[(3-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 53206956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate (CID 46374051) is ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IZLJLQLUWCJEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O6S/c1-2-39-29(36)32-14-12-22(13-15-32)31-27(34)20-10-11-26-24(17-20)33(18-19-6-5-7-21(30)16-19)28(35)23-8-3-4-9-25(23)40(26,37)38/h3-11,16-17,22H,2,12-15,18H2,1H3,(H,31,34).
What are the key properties of ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 582.08 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46374051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).