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

C25H29N3O3S — CID 44591610

IUPACethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-3-7-20-19-8-5-6-9-22(19)32-23-11-10-17(16-21(23)27-20)24(29)26-18-12-14-28(15-13-18)25(30)31-4-2/h5-6,8-11,16,18H,3-4,7,12-15H2,1-2H3,(H,26,29)
InChIKeyVWNBBTPIOGZODA-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.42
Rot. Bonds5

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

ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 44591610) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID44591610
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-3-7-20-19-8-5-6-9-22(19)32-23-11-10-17(16-21(23)27-20)24(29)26-18-12-14-28(15-13-18)25(30)31-4-2/h5-6,8-11,16,18H,3-4,7,12-15H2,1-2H3,(H,26,29)
InChIKeyVWNBBTPIOGZODA-UHFFFAOYSA-N
XLogP5.42
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate (CID 44591610) is ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate is CCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc21.
What is the InChIKey of ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is VWNBBTPIOGZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-7-20-19-8-5-6-9-22(19)32-23-11-10-17(16-21(23)27-20)24(29)26-18-12-14-28(15-13-18)25(30)31-4-2/h5-6,8-11,16,18H,3-4,7,12-15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-propylbenzo[b][1,4]benzothiazepine-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 44591610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).