5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride

C15H23ClN2S — CID 119929691

IUPAC5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)SCCCN2CC1CCNCC1
InChIInChI=1S/C15H22N2S.ClH/c1-2-5-15-14(4-1)17(10-3-11-18-15)12-13-6-8-16-9-7-13;/h1-2,4-5,13,16H,3,6-12H2;1H
InChIKeyWFWNHSUDRURAGI-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.41
Rot. Bonds2

About 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride

5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride (PubChem CID 119929691) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride
PubChem CID119929691
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)SCCCN2CC1CCNCC1
InChIInChI=1S/C15H22N2S.ClH/c1-2-5-15-14(4-1)17(10-3-11-18-15)12-13-6-8-16-9-7-13;/h1-2,4-5,13,16H,3,6-12H2;1H
InChIKeyWFWNHSUDRURAGI-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride?
The IUPAC name of 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride (CID 119929691) is 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride.
What is the SMILES notation for 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride?
The canonical SMILES for 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride is Cl.c1ccc2c(c1)SCCCN2CC1CCNCC1.
What is the InChIKey of 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride?
The InChIKey is WFWNHSUDRURAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.ClH/c1-2-5-15-14(4-1)17(10-3-11-18-15)12-13-6-8-16-9-7-13;/h1-2,4-5,13,16H,3,6-12H2;1H.
What are the key properties of 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride?
5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride has a molecular weight of 298.88 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-4-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine;hydrochloride is sourced from PubChem (CID 119929691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).