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

C21H24N4OS — CID 71541177

IUPAC4-[(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)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-24(2)20(26)15-5-3-14(4-6-15)13-25-9-7-16-11-18-19(27-21(22)23-18)12-17(16)8-10-25/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23)
InChIKeyDJFZOPTYMZKMLN-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.18
Rot. Bonds3

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

4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 71541177) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide
PubChem CID71541177
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[(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)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1
InChIInChI=1S/C21H24N4OS/c1-24(2)20(26)15-5-3-14(4-6-15)13-25-9-7-16-11-18-19(27-21(22)23-18)12-17(16)8-10-25/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23)
InChIKeyDJFZOPTYMZKMLN-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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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
12-Amino-7-[2-(dimethylamino)ethyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
CID 44390696
(2-Amino-benzothiazol-6-yl)-piperidin-1-yl-methanone
CID 769187
N-(4,5-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761876
7-Benzyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541083
7-[(3-Fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541174
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
2-(3-Methyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634174
2-(3-Butyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634424
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-benzothiazole-6-carboxamide
CID 70693456
Methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
CID 137628306
2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
CID 137628310

Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide (CID 71541177) is 4-[(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 4-[(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 4-[(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)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1.
What is the InChIKey of 4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
The InChIKey is DJFZOPTYMZKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-24(2)20(26)15-5-3-14(4-6-15)13-25-9-7-16-11-18-19(27-21(22)23-18)12-17(16)8-10-25/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23).
What are the key properties of 4-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide?
4-[(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 4-[(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 71541177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).