3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine

C16H26N2O2S — CID 99834649

IUPAC3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C16H26N2O2S/c1-3-17(4-2)10-7-11-18-12-13-21(19,20)16-9-6-5-8-15(16)14-18/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyFUSLDGODEQDYKU-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.01
Rot. Bonds6

About 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine

3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine (PubChem CID 99834649) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine
PubChem CID99834649
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCN1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C16H26N2O2S/c1-3-17(4-2)10-7-11-18-12-13-21(19,20)16-9-6-5-8-15(16)14-18/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyFUSLDGODEQDYKU-UHFFFAOYSA-N
XLogP2.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine?
The IUPAC name of 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine (CID 99834649) is 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine is CCN(CC)CCCN1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine?
The InChIKey is FUSLDGODEQDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-17(4-2)10-7-11-18-12-13-21(19,20)16-9-6-5-8-15(16)14-18/h5-6,8-9H,3-4,7,10-14H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine?
3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-N,N-diethylpropan-1-amine is sourced from PubChem (CID 99834649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).