2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C20H20N2O3S2 — CID 7550590

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CSc3ccc4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C20H20N2O3S2/c1-12-8-13(2)19-17(9-12)27-20(22-19)21-18(23)11-26-14-4-5-15-16(10-14)25-7-3-6-24-15/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22,23)
InChIKeyGRHXGJKXEXHNLN-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.81
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 7550590) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID7550590
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(C)c2nc(NC(=O)CSc3ccc4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C20H20N2O3S2/c1-12-8-13(2)19-17(9-12)27-20(22-19)21-18(23)11-26-14-4-5-15-16(10-14)25-7-3-6-24-15/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22,23)
InChIKeyGRHXGJKXEXHNLN-UHFFFAOYSA-N
XLogP4.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7544939
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
2-(2,5-dichlorophenyl)sulfanyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7547988
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)acetamide
CID 8700897
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 46528847
N-(2,6-dichloro-3-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976703
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254759
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 9484865
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 18106874

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 7550590) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc(C)c2nc(NC(=O)CSc3ccc4c(c3)OCCCO4)sc2c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is GRHXGJKXEXHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-12-8-13(2)19-17(9-12)27-20(22-19)21-18(23)11-26-14-4-5-15-16(10-14)25-7-3-6-24-15/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 400.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7550590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).