4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole

C16H19ClN2S — CID 63153151

IUPAC4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCCc2ccccc2C1
InChIInChI=1S/C16H19ClN2S/c1-12(16-18-15(9-17)11-20-16)19-8-4-7-13-5-2-3-6-14(13)10-19/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyAJNQTFHZSHDDKJ-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.39
Rot. Bonds3

About 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole (PubChem CID 63153151) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
PubChem CID63153151
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCCc2ccccc2C1
InChIInChI=1S/C16H19ClN2S/c1-12(16-18-15(9-17)11-20-16)19-8-4-7-13-5-2-3-6-14(13)10-19/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyAJNQTFHZSHDDKJ-UHFFFAOYSA-N
XLogP4.39
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.39
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-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
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4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
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4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole
CID 64580751
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024
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CID 43320468
N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentan-1-amine
CID 83054132
4-(chloromethyl)-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,3-thiazole
CID 62206798
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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole (CID 63153151) is 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole is CC(c1nc(CCl)cs1)N1CCCc2ccccc2C1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
The InChIKey is AJNQTFHZSHDDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-12(16-18-15(9-17)11-20-16)19-8-4-7-13-5-2-3-6-14(13)10-19/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole has a molecular weight of 306.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 63153151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).