2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide

C17H18N2O4S2 — CID 95143080

IUPAC2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide
SMILESCc1nc2c(cc(OCC(=O)NO[C@H]3CCCCO3)c3ccsc32)s1
InChIInChI=1S/C17H18N2O4S2/c1-10-18-16-13(25-10)8-12(11-5-7-24-17(11)16)22-9-14(20)19-23-15-4-2-3-6-21-15/h5,7-8,15H,2-4,6,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyKJRQITIRDRNEGN-HNNXBMFYSA-N
MW378.48 g/mol
LogP3.77
Rot. Bonds5

About 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide

2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide (PubChem CID 95143080) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide.

Molecular Properties

Compound Name2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide
PubChem CID95143080
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide
SMILESCc1nc2c(cc(OCC(=O)NO[C@H]3CCCCO3)c3ccsc32)s1
InChIInChI=1S/C17H18N2O4S2/c1-10-18-16-13(25-10)8-12(11-5-7-24-17(11)16)22-9-14(20)19-23-15-4-2-3-6-21-15/h5,7-8,15H,2-4,6,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyKJRQITIRDRNEGN-HNNXBMFYSA-N
XLogP3.77
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-methylthieno[2,3-e][1,3]benzothiazole
CID 658425
Methyl 1-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]piperidine-4-carboxylate
CID 2123527
5-[(4-Fluorophenyl)methoxy]-2-methylthieno[2,3-e][1,3]benzothiazole
CID 8006847
N-(4-fluorophenyl)-2-[methyl-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetamide
CID 4787312
N-(4-fluorophenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 8006848
3,3,3-Trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine
CID 43752863
N-(3-fluorophenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631022
N-[2-(4-fluorophenyl)ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631026
N-[(4-fluorophenyl)methyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631028
N-(5-fluoro-2-methylphenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631034
N-(2,5-difluorophenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631035
N-(2-fluoro-4-methylphenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 45631043

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide?
The IUPAC name of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide (CID 95143080) is 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide.
What is the SMILES notation for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide?
The canonical SMILES for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide is Cc1nc2c(cc(OCC(=O)NO[C@H]3CCCCO3)c3ccsc32)s1.
What is the InChIKey of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide?
The InChIKey is KJRQITIRDRNEGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-10-18-16-13(25-10)8-12(11-5-7-24-17(11)16)22-9-14(20)19-23-15-4-2-3-6-21-15/h5,7-8,15H,2-4,6,9H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide?
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide has a molecular weight of 378.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide is sourced from PubChem (CID 95143080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).