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

C20H18F3N3O4S — CID 78166694

IUPAC2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(=O)NC(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H18F3N3O4S/c1-12(27)24-16(11-29-10-13-5-3-2-4-6-13)18(28)26-19-25-15-8-7-14(9-17(15)31-19)30-20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyIUSPUUKMWUSITL-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.85
Rot. Bonds8

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

2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 78166694) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
PubChem CID78166694
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
SMILESCC(=O)NC(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H18F3N3O4S/c1-12(27)24-16(11-29-10-13-5-3-2-4-6-13)18(28)26-19-25-15-8-7-14(9-17(15)31-19)30-20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyIUSPUUKMWUSITL-UHFFFAOYSA-N
XLogP3.85
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122624971
2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625121
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
(4S)-4-(3-carboxypropanoylamino)-5-oxo-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]pentanoic acid
CID 175893836
(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
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butan-2-yl]benzamide
CID 55453252
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 78166694) is 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is CC(=O)NC(COCc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is IUSPUUKMWUSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-12(27)24-16(11-29-10-13-5-3-2-4-6-13)18(28)26-19-25-15-8-7-14(9-17(15)31-19)30-20(21,22)23/h2-9,16H,10-11H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?
2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 453.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 78166694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).