2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C15H12F3N3O3S — CID 42508088

IUPAC2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc2cc(OCc3nc(C(=O)NCC(F)(F)F)co3)ccc2s1
InChIInChI=1S/C15H12F3N3O3S/c1-8-20-10-4-9(2-3-12(10)25-8)23-6-13-21-11(5-24-13)14(22)19-7-15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)
InChIKeyKQMMNDRQLYQOAH-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.46
Rot. Bonds5

About 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42508088) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
PubChem CID42508088
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc2cc(OCc3nc(C(=O)NCC(F)(F)F)co3)ccc2s1
InChIInChI=1S/C15H12F3N3O3S/c1-8-20-10-4-9(2-3-12(10)25-8)23-6-13-21-11(5-24-13)14(22)19-7-15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)
InChIKeyKQMMNDRQLYQOAH-UHFFFAOYSA-N
XLogP3.46
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2,3-dihydroxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 56749315
N-[(2R)-2-hydroxy-3-methoxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 97128643
N-[3-(dimethylamino)-2-methylpropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72879673
N-hexan-3-yl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72927326
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-oxazole-4-carboxamide
CID 97148539
methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
CID 44542360
N-[(2S)-2-hydroxypropyl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95209846
2-[(3-fluorophenoxy)methyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 26331295
2-(1,3-benzodioxol-5-yloxymethyl)-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 25377105
N-[(1R)-1-(1H-imidazol-2-yl)ethyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95221880
N-[(2S)-1-amino-1-oxopropan-2-yl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95218793
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-propan-2-yl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 56754794

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 42508088) is 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is Cc1nc2cc(OCc3nc(C(=O)NCC(F)(F)F)co3)ccc2s1.
What is the InChIKey of 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KQMMNDRQLYQOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-8-20-10-4-9(2-3-12(10)25-8)23-6-13-21-11(5-24-13)14(22)19-7-15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22).
What are the key properties of 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).