3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

C15H17ClN2O2S — CID 104553239

IUPAC3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C15H17ClN2O2S/c1-10(8-19)18(2)15(20)12-5-3-4-11(6-12)14-17-13(7-16)9-21-14/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyLYZDFAXZVJIRFB-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.00
Rot. Bonds5

About 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (PubChem CID 104553239) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
PubChem CID104553239
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C15H17ClN2O2S/c1-10(8-19)18(2)15(20)12-5-3-4-11(6-12)14-17-13(7-16)9-21-14/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyLYZDFAXZVJIRFB-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.00
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-(1-hydroxypropan-2-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 109388507
methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
CID 43320084
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
N-(1-hydroxypropan-2-yl)-N-methyl-3-sulfanylbenzamide
CID 107034867
2,6-dichloro-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 115869509
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(thiadiazol-5-yl)benzamide
CID 114913575
2-(3-chlorophenyl)-N-[(2S)-1-cyanopropan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 95145000
[2-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-4-yl]methanol
CID 10828361
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63965317
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344
3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119207680

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The IUPAC name of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (CID 104553239) is 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is CC(CO)N(C)C(=O)c1cccc(-c2nc(CCl)cs2)c1.
What is the InChIKey of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The InChIKey is LYZDFAXZVJIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-10(8-19)18(2)15(20)12-5-3-4-11(6-12)14-17-13(7-16)9-21-14/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide has a molecular weight of 324.83 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 104553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).