ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate

C23H28N2O2S — CID 15462712

IUPACethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(N2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-2-27-23(26)13-16-24-14-11-19(12-15-24)25-20-8-4-3-7-18(20)17-28-22-10-6-5-9-21(22)25/h3-10,19H,2,11-17H2,1H3
InChIKeyHURUVSFCRSWIFR-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.85
Rot. Bonds5

About ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate

ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate (PubChem CID 15462712) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate
PubChem CID15462712
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Nameethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(N2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-2-27-23(26)13-16-24-14-11-19(12-15-24)25-20-8-4-3-7-18(20)17-28-22-10-6-5-9-21(22)25/h3-10,19H,2,11-17H2,1H3
InChIKeyHURUVSFCRSWIFR-UHFFFAOYSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate (CID 15462712) is ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(N2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate?
The InChIKey is HURUVSFCRSWIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-2-27-23(26)13-16-24-14-11-19(12-15-24)25-20-8-4-3-7-18(20)17-28-22-10-6-5-9-21(22)25/h3-10,19H,2,11-17H2,1H3.
What are the key properties of ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate?
ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate has a molecular weight of 396.56 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 15462712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).