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

C22H26N2OS — CID 146412430

IUPAC5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(C)Oc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C22H26N2OS/c1-15(2)25-20-6-4-17-8-10-24(11-9-19(17)12-20)16(3)18-5-7-22-21(13-18)23-14-26-22/h4-7,12-16H,8-11H2,1-3H3
InChIKeyOVMCTEGUEQJAOW-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.25
Rot. Bonds4

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

5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (PubChem CID 146412430) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
PubChem CID146412430
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
SMILESCC(C)Oc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C22H26N2OS/c1-15(2)25-20-6-4-17-8-10-24(11-9-19(17)12-20)16(3)18-5-7-22-21(13-18)23-14-26-22/h4-7,12-16H,8-11H2,1-3H3
InChIKeyOVMCTEGUEQJAOW-UHFFFAOYSA-N
XLogP5.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole (CID 146412430) is 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is CC(C)Oc1ccc2c(c1)CCN(C(C)c1ccc3scnc3c1)CC2.
What is the InChIKey of 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
The InChIKey is OVMCTEGUEQJAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-15(2)25-20-6-4-17-8-10-24(11-9-19(17)12-20)16(3)18-5-7-22-21(13-18)23-14-26-22/h4-7,12-16H,8-11H2,1-3H3.
What are the key properties of 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole?
5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole has a molecular weight of 366.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-propan-2-yloxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).