2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide

C14H13ClN2O3S — CID 17407194

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1nccs1
InChIInChI=1S/C14H13ClN2O3S/c15-10-6-9(7-11-13(10)20-4-1-3-19-11)8-12(18)17-14-16-2-5-21-14/h2,5-7H,1,3-4,8H2,(H,16,17,18)
InChIKeyUTPWSCJPKAWWTG-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.14
Rot. Bonds3

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 17407194) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID17407194
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1nccs1
InChIInChI=1S/C14H13ClN2O3S/c15-10-6-9(7-11-13(10)20-4-1-3-19-11)8-12(18)17-14-16-2-5-21-14/h2,5-7H,1,3-4,8H2,(H,16,17,18)
InChIKeyUTPWSCJPKAWWTG-UHFFFAOYSA-N
XLogP3.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 16574663
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9398740
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 46976240
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
CID 16575035
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
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
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
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
CID 55517443

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 17407194) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1nccs1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UTPWSCJPKAWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-10-6-9(7-11-13(10)20-4-1-3-19-11)8-12(18)17-14-16-2-5-21-14/h2,5-7H,1,3-4,8H2,(H,16,17,18).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 324.79 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 17407194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).