(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone

C17H20N2O3S — CID 56819367

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1scnc1C)CC2
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)17(20)19-6-4-12-8-14(21-2)15(22-3)9-13(12)5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyVFWQSHRAAVTBEK-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.71
Rot. Bonds3

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 56819367) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID56819367
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1scnc1C)CC2
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)17(20)19-6-4-12-8-14(21-2)15(22-3)9-13(12)5-7-19/h8-10H,4-7H2,1-3H3
InChIKeyVFWQSHRAAVTBEK-UHFFFAOYSA-N
XLogP2.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 136522334
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679655
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 21184017
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
[3-(2-methoxyphenoxy)azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70785183
[4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 60957245
1,3-benzothiazol-7-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 156583808
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methyl-1,3-thiazol-5-yl)methanone
CID 47281792
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
CID 56819364
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 103727188

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone (CID 56819367) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1scnc1C)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is VFWQSHRAAVTBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)17(20)19-6-4-12-8-14(21-2)15(22-3)9-13(12)5-7-19/h8-10H,4-7H2,1-3H3.
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 332.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56819367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).