1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one

C15H15ClN2OS — CID 43342832

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2ccccc2N1Cc1nc(CCl)cs1
InChIInChI=1S/C15H15ClN2OS/c16-8-12-10-20-14(17-12)9-18-13-6-2-1-4-11(13)5-3-7-15(18)19/h1-2,4,6,10H,3,5,7-9H2
InChIKeyVIOFJHOQPKHHHM-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.75
Rot. Bonds3

About 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 43342832) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID43342832
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2ccccc2N1Cc1nc(CCl)cs1
InChIInChI=1S/C15H15ClN2OS/c16-8-12-10-20-14(17-12)9-18-13-6-2-1-4-11(13)5-3-7-15(18)19/h1-2,4,6,10H,3,5,7-9H2
InChIKeyVIOFJHOQPKHHHM-UHFFFAOYSA-N
XLogP3.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43138079
4-(chloromethyl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,3-thiazole
CID 43320468
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
CID 43138413
1-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 1474972
1-[(2S)-2-aminopropyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 103934798
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 100831147
1-(5-chloropentyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 43168521
1-[(2-aminophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 43342817
1-[(3-chlorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 1474985
4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43342829
4-(chloromethyl)-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,3-thiazole
CID 62206798
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 43342832) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one is O=C1CCCc2ccccc2N1Cc1nc(CCl)cs1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is VIOFJHOQPKHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-8-12-10-20-14(17-12)9-18-13-6-2-1-4-11(13)5-3-7-15(18)19/h1-2,4,6,10H,3,5,7-9H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 306.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 43342832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).