2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C20H17ClN2O3S — CID 16563397

IUPAC2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H17ClN2O3S/c21-14-4-1-3-13(9-14)20-23-16(12-27-20)11-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,24)
InChIKeyUERQMKJPABOMRL-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.81
Rot. Bonds4

About 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 16563397) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID16563397
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H17ClN2O3S/c21-14-4-1-3-13(9-14)20-23-16(12-27-20)11-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,24)
InChIKeyUERQMKJPABOMRL-UHFFFAOYSA-N
XLogP4.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(4-phenylphenyl)acetamide
CID 16560777
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
N-(3-chlorophenyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8777109
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 43069309
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 16560776
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]acetamide
CID 110386812
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 9455183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 16563397) is 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(Cc1csc(-c2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is UERQMKJPABOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-14-4-1-3-13(9-14)20-23-16(12-27-20)11-19(24)22-15-5-6-17-18(10-15)26-8-2-7-25-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,24).
What are the key properties of 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 16563397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).