(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide

C21H20F3N3O3S — CID 140841566

IUPAC(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
SMILESCCC(C(N)=O)[C@H](Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H20F3N3O3S/c1-2-14(18(25)28)15(10-12-6-4-3-5-7-12)19(29)27-20-26-16-9-8-13(11-17(16)31-20)30-21(22,23)24/h3-9,11,14-15H,2,10H2,1H3,(H2,25,28)(H,26,27,29)/t14?,15-/m0/s1
InChIKeyOVZRYQVWHUXTCT-LOACHALJSA-N
MW451.47 g/mol
LogP4.50
Rot. Bonds8

About (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide

(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 140841566) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

Compound Name(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
PubChem CID140841566
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
SMILESCCC(C(N)=O)[C@H](Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H20F3N3O3S/c1-2-14(18(25)28)15(10-12-6-4-3-5-7-12)19(29)27-20-26-16-9-8-13(11-17(16)31-20)30-21(22,23)24/h3-9,11,14-15H,2,10H2,1H3,(H2,25,28)(H,26,27,29)/t14?,15-/m0/s1
InChIKeyOVZRYQVWHUXTCT-LOACHALJSA-N
XLogP4.50
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625076
2-(dimethylamino)-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122624971
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
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
(2S)-2-amino-N-[[1-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclohexyl]methyl]-3-phenylpropanamide
CID 122624856
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
(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
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The IUPAC name of (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide (CID 140841566) is (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide.
What is the SMILES notation for (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The canonical SMILES for (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide is CCC(C(N)=O)[C@H](Cc1ccccc1)C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
The InChIKey is OVZRYQVWHUXTCT-LOACHALJSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-2-14(18(25)28)15(10-12-6-4-3-5-7-12)19(29)27-20-26-16-9-8-13(11-17(16)31-20)30-21(22,23)24/h3-9,11,14-15H,2,10H2,1H3,(H2,25,28)(H,26,27,29)/t14?,15-/m0/s1.
What are the key properties of (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide?
(3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 451.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-2-ethyl-N'-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 140841566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).