2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide

C22H18ClN3O3S — CID 27286699

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-17-10-14(11-19-21(17)29-8-1-7-28-19)12-20(27)24-16-4-2-15(3-5-16)18-13-26-6-9-30-22(26)25-18/h2-6,9-11,13H,1,7-8,12H2,(H,24,27)
InChIKeyOSSMBJFMRRZGBG-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.06
Rot. Bonds4

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide (PubChem CID 27286699) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
PubChem CID27286699
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIInChI=1S/C22H18ClN3O3S/c23-17-10-14(11-19-21(17)29-8-1-7-28-19)12-20(27)24-16-4-2-15(3-5-16)18-13-26-6-9-30-22(26)25-18/h2-6,9-11,13H,1,7-8,12H2,(H,24,27)
InChIKeyOSSMBJFMRRZGBG-UHFFFAOYSA-N
XLogP5.06
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 71938461
2-(2,6-dichlorophenyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide
CID 4674024
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-thiophen-3-ylacetamide
CID 37039093
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 24568480
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)urea
CID 43936531
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)butanamide
CID 852131
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 37038934

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide (CID 27286699) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(-c2cn3ccsc3n2)cc1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide?
The InChIKey is OSSMBJFMRRZGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c23-17-10-14(11-19-21(17)29-8-1-7-28-19)12-20(27)24-16-4-2-15(3-5-16)18-13-26-6-9-30-22(26)25-18/h2-6,9-11,13H,1,7-8,12H2,(H,24,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)acetamide is sourced from PubChem (CID 27286699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).