5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

C20H22N2O2S2 — CID 146412633

IUPAC5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(S(C)(=O)=O)cc2CC1
InChIInChI=1S/C20H22N2O2S2/c1-14(16-4-6-20-19(12-16)21-13-25-20)22-9-7-15-3-5-18(26(2,23)24)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyFTTAKJGBLUFVRC-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.86
Rot. Bonds3

About 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole

5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412633) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146412633
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(S(C)(=O)=O)cc2CC1
InChIInChI=1S/C20H22N2O2S2/c1-14(16-4-6-20-19(12-16)21-13-25-20)22-9-7-15-3-5-18(26(2,23)24)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3
InChIKeyFTTAKJGBLUFVRC-UHFFFAOYSA-N
XLogP3.86
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146412633) is 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ccc(S(C)(=O)=O)cc2CC1.
What is the InChIKey of 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is FTTAKJGBLUFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14(16-4-6-20-19(12-16)21-13-25-20)22-9-7-15-3-5-18(26(2,23)24)11-17(15)8-10-22/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 386.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).