2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide

C19H19N3O3S2 — CID 9438320

IUPAC2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-7-9-14(25-2)10-8-13)18(24)12-26-19-21-15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyAOMLKAXUFBNUAQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.49
Rot. Bonds7

About 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 9438320) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID9438320
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-7-9-14(25-2)10-8-13)18(24)12-26-19-21-15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyAOMLKAXUFBNUAQ-UHFFFAOYSA-N
XLogP3.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880785
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
N-(4-methoxyphenyl)-2-[methyl-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]acetamide
CID 8002588
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-[[2-(4-methoxyphenoxy)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 7719333
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide (CID 9438320) is 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is AOMLKAXUFBNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-22(11-17(23)20-13-7-9-14(25-2)10-8-13)18(24)12-26-19-21-15-5-3-4-6-16(15)27-19/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9438320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).