(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone

C21H19N3OS — CID 163704512

IUPAC(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone
SMILES[H]/N=C/c1ccc(C(=O)N2CCc3sc(C)nc3-c3ccccc32)cc1C
InChIInChI=1S/C21H19N3OS/c1-13-11-15(7-8-16(13)12-22)21(25)24-10-9-19-20(23-14(2)26-19)17-5-3-4-6-18(17)24/h3-8,11-12,22H,9-10H2,1-2H3/b22-12+
InChIKeyKDWYLWMQPDCYGT-WSDLNYQXSA-N
MW361.47 g/mol
LogP4.63
Rot. Bonds2

About (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone

(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone (PubChem CID 163704512) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone.

Molecular Properties

Compound Name(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone
PubChem CID163704512
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone
SMILES[H]/N=C/c1ccc(C(=O)N2CCc3sc(C)nc3-c3ccccc32)cc1C
InChIInChI=1S/C21H19N3OS/c1-13-11-15(7-8-16(13)12-22)21(25)24-10-9-19-20(23-14(2)26-19)17-5-3-4-6-18(17)24/h3-8,11-12,22H,9-10H2,1-2H3/b22-12+
InChIKeyKDWYLWMQPDCYGT-WSDLNYQXSA-N
XLogP4.63
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-dimethylbutyl)-N-[[2-methyl-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 11613786
N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
CID 139662254
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)-2-methylbenzonitrile
CID 25179154
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
N-[4-[2-(3-aminopropyl)-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl]phenyl]-2-phenylbenzamide
CID 11800957
4-(1-benzyl-2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)-2-methylbenzamide
CID 90901640
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
CID 22980849
3-fluoro-6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 137389041
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110451226

Frequently Asked Questions

What is the IUPAC name of (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone?
The IUPAC name of (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone (CID 163704512) is (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone.
What is the SMILES notation for (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone?
The canonical SMILES for (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone is [H]/N=C/c1ccc(C(=O)N2CCc3sc(C)nc3-c3ccccc32)cc1C.
What is the InChIKey of (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone?
The InChIKey is KDWYLWMQPDCYGT-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-11-15(7-8-16(13)12-22)21(25)24-10-9-19-20(23-14(2)26-19)17-5-3-4-6-18(17)24/h3-8,11-12,22H,9-10H2,1-2H3/b22-12+.
What are the key properties of (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone?
(4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone has a molecular weight of 361.47 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methanimidoyl-3-methylphenyl)-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepin-6-yl)methanone is sourced from PubChem (CID 163704512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).