2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide

C17H21F3N4O3S — CID 122625084

IUPAC2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide
SMILESCN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(C)(C)C
InChIInChI=1S/C17H21F3N4O3S/c1-16(2,3)21-8-14(26)24(4)9-13(25)23-15-22-11-6-5-10(7-12(11)28-15)27-17(18,19)20/h5-7,21H,8-9H2,1-4H3,(H,22,23,25)
InChIKeyCDKQYHRJSPMXKH-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.98
Rot. Bonds6

About 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide

2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide (PubChem CID 122625084) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide
PubChem CID122625084
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide
SMILESCN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(C)(C)C
InChIInChI=1S/C17H21F3N4O3S/c1-16(2,3)21-8-14(26)24(4)9-13(25)23-15-22-11-6-5-10(7-12(11)28-15)27-17(18,19)20/h5-7,21H,8-9H2,1-4H3,(H,22,23,25)
InChIKeyCDKQYHRJSPMXKH-UHFFFAOYSA-N
XLogP2.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide?
The IUPAC name of 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide (CID 122625084) is 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide is CN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide?
The InChIKey is CDKQYHRJSPMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-16(2,3)21-8-14(26)24(4)9-13(25)23-15-22-11-6-5-10(7-12(11)28-15)27-17(18,19)20/h5-7,21H,8-9H2,1-4H3,(H,22,23,25).
What are the key properties of 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide?
2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide has a molecular weight of 418.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 122625084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).