4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C16H24N2O3S — CID 124625086

IUPAC4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESC[C@@H]1CN(CCN2CCS(=O)(=O)c3ccccc3C2)CCO1
InChIInChI=1S/C16H24N2O3S/c1-14-12-17(8-10-21-14)6-7-18-9-11-22(19,20)16-5-3-2-4-15(16)13-18/h2-5,14H,6-13H2,1H3/t14-/m1/s1
InChIKeyCKOSCUYOIOAPCT-CQSZACIVSA-N
MW324.45 g/mol
LogP1.00
Rot. Bonds3

About 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 124625086) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID124625086
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESC[C@@H]1CN(CCN2CCS(=O)(=O)c3ccccc3C2)CCO1
InChIInChI=1S/C16H24N2O3S/c1-14-12-17(8-10-21-14)6-7-18-9-11-22(19,20)16-5-3-2-4-15(16)13-18/h2-5,14H,6-13H2,1H3/t14-/m1/s1
InChIKeyCKOSCUYOIOAPCT-CQSZACIVSA-N
XLogP1.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 124625086) is 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is C[C@@H]1CN(CCN2CCS(=O)(=O)c3ccccc3C2)CCO1.
What is the InChIKey of 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is CKOSCUYOIOAPCT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-12-17(8-10-21-14)6-7-18-9-11-22(19,20)16-5-3-2-4-15(16)13-18/h2-5,14H,6-13H2,1H3/t14-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 324.45 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 124625086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).