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

C20H20F2N2OS — CID 146405577

IUPAC5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C20H20F2N2OS/c1-13(15-3-5-19-18(11-15)23-12-26-19)24-8-6-14-2-4-17(25-20(21)22)10-16(14)7-9-24/h2-5,10-13,20H,6-9H2,1H3
InChIKeyKNSYESRSEVWWBA-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.06
Rot. Bonds4

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

5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (PubChem CID 146405577) has the molecular formula C20H20F2N2OS and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
PubChem CID146405577
Molecular FormulaC20H20F2N2OS
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C20H20F2N2OS/c1-13(15-3-5-19-18(11-15)23-12-26-19)24-8-6-14-2-4-17(25-20(21)22)10-16(14)7-9-24/h2-5,10-13,20H,6-9H2,1H3
InChIKeyKNSYESRSEVWWBA-UHFFFAOYSA-N
XLogP5.06
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole with MolForge

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Related Compounds

(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
7-[(4-Methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541175
7-[(3-Methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541176
US9714221, Example 175
CID 130233194
5-[1-[7-[(6-Fluoro-2-pyridinyl)oxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
CID 146412426
2-[1-[(4,5-Dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 7999102
5-[1-(6-Chloro-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146405575
3-[1-(1,3-Benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 146405578
5-[1-(7-Chloro-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146405584
5-[1-[7-(2-Methylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
CID 146412427
5-[1-(7-Propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412430
5-[1-(7-Methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412447

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (CID 146405577) is 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ccc(OC(F)F)cc2CC1.
What is the InChIKey of 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The InChIKey is KNSYESRSEVWWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS/c1-13(15-3-5-19-18(11-15)23-12-26-19)24-8-6-14-2-4-17(25-20(21)22)10-16(14)7-9-24/h2-5,10-13,20H,6-9H2,1H3.
What are the key properties of 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole has a molecular weight of 374.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(difluoromethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146405577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).