N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide

C24H28N2O2S2 — CID 4999283

IUPACN-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
SMILESCc1nc2c(cc(OCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c3ccsc32)s1
InChIInChI=1S/C24H28N2O2S2/c1-13(24-9-15-5-16(10-24)7-17(6-15)11-24)25-21(27)12-28-19-8-20-22(26-14(2)30-20)23-18(19)3-4-29-23/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3,(H,25,27)
InChIKeyMVXYEIJIIVZGQE-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.92
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide

N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide (PubChem CID 4999283) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
PubChem CID4999283
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
SMILESCc1nc2c(cc(OCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c3ccsc32)s1
InChIInChI=1S/C24H28N2O2S2/c1-13(24-9-15-5-16(10-24)7-17(6-15)11-24)25-21(27)12-28-19-8-20-22(26-14(2)30-20)23-18(19)3-4-29-23/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3,(H,25,27)
InChIKeyMVXYEIJIIVZGQE-UHFFFAOYSA-N
XLogP5.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide (CID 4999283) is N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide is Cc1nc2c(cc(OCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c3ccsc32)s1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide?
The InChIKey is MVXYEIJIIVZGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-13(24-9-15-5-16(10-24)7-17(6-15)11-24)25-21(27)12-28-19-8-20-22(26-14(2)30-20)23-18(19)3-4-29-23/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide?
N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide has a molecular weight of 440.63 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide is sourced from PubChem (CID 4999283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).