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

C20H22N2O2S2 — CID 146412435

IUPAC5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
SMILESC[C@@H](c1ccc2scnc2c1)N1CCCc2cc(S(C)(=O)=O)ccc2C1
InChIInChI=1S/C20H22N2O2S2/c1-14(15-6-8-20-19(11-15)21-13-25-20)22-9-3-4-16-10-18(26(2,23)24)7-5-17(16)12-22/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3/t14-/m0/s1
InChIKeyFRNGFKGUFCTJNM-AWEZNQCLSA-N
MW386.54 g/mol
LogP4.21
Rot. Bonds3

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

5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412435) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
PubChem CID146412435
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
SMILESC[C@@H](c1ccc2scnc2c1)N1CCCc2cc(S(C)(=O)=O)ccc2C1
InChIInChI=1S/C20H22N2O2S2/c1-14(15-6-8-20-19(11-15)21-13-25-20)22-9-3-4-16-10-18(26(2,23)24)7-5-17(16)12-22/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3/t14-/m0/s1
InChIKeyFRNGFKGUFCTJNM-AWEZNQCLSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole (CID 146412435) is 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole is C[C@@H](c1ccc2scnc2c1)N1CCCc2cc(S(C)(=O)=O)ccc2C1.
What is the InChIKey of 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
The InChIKey is FRNGFKGUFCTJNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-14(15-6-8-20-19(11-15)21-13-25-20)22-9-3-4-16-10-18(26(2,23)24)7-5-17(16)12-22/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole?
5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole has a molecular weight of 386.54 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).