3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide

C21H24N4OS — CID 71541178

IUPAC3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIInChI=1S/C21H24N4OS/c1-24(2)20(26)17-5-3-4-14(10-17)13-25-8-6-15-11-18-19(27-21(22)23-18)12-16(15)7-9-25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,22,23)
InChIKeyQYXHDXVSRFUNRT-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.18
Rot. Bonds3

About 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide

3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 71541178) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide
PubChem CID71541178
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1
InChIInChI=1S/C21H24N4OS/c1-24(2)20(26)17-5-3-4-14(10-17)13-25-8-6-15-11-18-19(27-21(22)23-18)12-16(15)7-9-25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,22,23)
InChIKeyQYXHDXVSRFUNRT-UHFFFAOYSA-N
XLogP3.18
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide (CID 71541178) is 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(CN2CCc3cc4nc(N)sc4cc3CC2)c1.
What is the InChIKey of 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
The InChIKey is QYXHDXVSRFUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-24(2)20(26)17-5-3-4-14(10-17)13-25-8-6-15-11-18-19(27-21(22)23-18)12-16(15)7-9-25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,22,23).
What are the key properties of 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide has a molecular weight of 380.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71541178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).