2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C20H20F3N3O3S — CID 122624971

IUPAC2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCN(C)C(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H20F3N3O3S/c1-26(2)16(12-28-11-13-6-4-3-5-7-13)18(27)25-19-24-15-9-8-14(10-17(15)30-19)29-20(21,22)23/h3-10,16H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyQJPHIGRPJHLOIK-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.28
Rot. Bonds8

About 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 122624971) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID122624971
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCN(C)C(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H20F3N3O3S/c1-26(2)16(12-28-11-13-6-4-3-5-7-13)18(27)25-19-24-15-9-8-14(10-17(15)30-19)29-20(21,22)23/h3-10,16H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyQJPHIGRPJHLOIK-UHFFFAOYSA-N
XLogP4.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625121
(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
CID 140841566
2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625076
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
CID 175893836
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 122624971) is 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is CN(C)C(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is QJPHIGRPJHLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-26(2)16(12-28-11-13-6-4-3-5-7-13)18(27)25-19-24-15-9-8-14(10-17(15)30-19)29-20(21,22)23/h3-10,16H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 439.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 122624971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).