4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide

C22H23ClN2O2S — CID 22719560

IUPAC4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C2CCCCC2)c2sc(NC(=O)c3ccc(CCl)cc3)nc12
InChIInChI=1S/C22H23ClN2O2S/c1-27-18-12-11-17(15-5-3-2-4-6-15)20-19(18)24-22(28-20)25-21(26)16-9-7-14(13-23)8-10-16/h7-12,15H,2-6,13H2,1H3,(H,24,25,26)
InChIKeyXLLZRFULFUYRIG-UHFFFAOYSA-N
MW414.96 g/mol
LogP6.34
Rot. Bonds5

About 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 22719560) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID22719560
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C2CCCCC2)c2sc(NC(=O)c3ccc(CCl)cc3)nc12
InChIInChI=1S/C22H23ClN2O2S/c1-27-18-12-11-17(15-5-3-2-4-6-15)20-19(18)24-22(28-20)25-21(26)16-9-7-14(13-23)8-10-16/h7-12,15H,2-6,13H2,1H3,(H,24,25,26)
InChIKeyXLLZRFULFUYRIG-UHFFFAOYSA-N
XLogP6.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide
CID 91436941
N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 22719572
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22719578
4-[[2-methoxyethyl(methyl)amino]methyl]-N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 22719581
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561
methyl 4-[2-[(4-fluorobenzoyl)amino]-4-methoxy-1,3-benzothiazol-7-yl]piperidine-1-carboxylate
CID 86588849
4-fluoro-N-[4-methoxy-7-(oxan-2-yl)-1,3-benzothiazol-2-yl]benzamide
CID 10172774
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 11280386
N-[4-methoxy-7-(2-methyl-1,3-thiazol-4-yl)-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 87471769

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 22719560) is 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C2CCCCC2)c2sc(NC(=O)c3ccc(CCl)cc3)nc12.
What is the InChIKey of 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XLLZRFULFUYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-27-18-12-11-17(15-5-3-2-4-6-15)20-19(18)24-22(28-20)25-21(26)16-9-7-14(13-23)8-10-16/h7-12,15H,2-6,13H2,1H3,(H,24,25,26).
What are the key properties of 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 414.96 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 22719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).