7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

C18H19N3S — CID 71541083

IUPAC7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESNc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C18H19N3S/c19-18-20-16-10-14-6-8-21(12-13-4-2-1-3-5-13)9-7-15(14)11-17(16)22-18/h1-5,10-11H,6-9,12H2,(H2,19,20)
InChIKeyRRGCMCQNBGLNIY-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.48
Rot. Bonds2

About 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine

7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (PubChem CID 71541083) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.

Molecular Properties

Compound Name7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
PubChem CID71541083
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
SMILESNc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C18H19N3S/c19-18-20-16-10-14-6-8-21(12-13-4-2-1-3-5-13)9-7-15(14)11-17(16)22-18/h1-5,10-11H,6-9,12H2,(H2,19,20)
InChIKeyRRGCMCQNBGLNIY-UHFFFAOYSA-N
XLogP3.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The IUPAC name of 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine (CID 71541083) is 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine.
What is the SMILES notation for 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The canonical SMILES for 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3.
What is the InChIKey of 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
The InChIKey is RRGCMCQNBGLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c19-18-20-16-10-14-6-8-21(12-13-4-2-1-3-5-13)9-7-15(14)11-17(16)22-18/h1-5,10-11H,6-9,12H2,(H2,19,20).
What are the key properties of 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine?
7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine has a molecular weight of 309.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine is sourced from PubChem (CID 71541083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).