ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate

C26H31N3O3S — CID 58871854

IUPACethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H31N3O3S/c1-4-6-21-20-15-17(3)7-9-23(20)33-24-10-8-18(16-22(24)28-21)25(30)27-19-11-13-29(14-12-19)26(31)32-5-2/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,27,30)
InChIKeyKWOQBRJXLMITFK-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.73
Rot. Bonds5

About ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 58871854) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID58871854
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Nameethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C26H31N3O3S/c1-4-6-21-20-15-17(3)7-9-23(20)33-24-10-8-18(16-22(24)28-21)25(30)27-19-11-13-29(14-12-19)26(31)32-5-2/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,27,30)
InChIKeyKWOQBRJXLMITFK-UHFFFAOYSA-N
XLogP5.73
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851269
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
ethyl 4-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109088657
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
(4-cyclohexylpiperazin-1-yl)-(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)methanone
CID 20851331
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[(6-methoxypyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 31844781
ethyl 4-[(4-chloro-8-methylthieno[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 46256991
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31843166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate (CID 58871854) is ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate is CCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is KWOQBRJXLMITFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-4-6-21-20-15-17(3)7-9-23(20)33-24-10-8-18(16-22(24)28-21)25(30)27-19-11-13-29(14-12-19)26(31)32-5-2/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,27,30).
What are the key properties of ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58871854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).