6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one

C20H17F3N4OS2 — CID 23654167

IUPAC6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4OS2/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-25-18-26-10-17(29-18)12-3-6-15-16(8-12)30-19(28)27-15/h1-6,8,10,14H,7,9,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyACASJCMNZMOGPH-AWEZNQCLSA-N
MW450.51 g/mol
LogP4.71
Rot. Bonds6

About 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one

6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 23654167) has the molecular formula C20H17F3N4OS2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one
PubChem CID23654167
Molecular FormulaC20H17F3N4OS2
Molecular Weight450.51 g/mol
Exact Mass450.08
IUPAC Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4OS2/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-25-18-26-10-17(29-18)12-3-6-15-16(8-12)30-19(28)27-15/h1-6,8,10,14H,7,9,24H2,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyACASJCMNZMOGPH-AWEZNQCLSA-N
XLogP4.71
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-({(2s)-2-Amino-3-[4-(Trifluoromethyl)phenyl]propyl}amino)-1,3-Thiazol-5-Yl]-1,3-Dihydro-2h-Indol-2-One
CID 23654166
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 23654345
[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 72200147
(2S)-2-(5-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 168292127
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 16579329
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one
CID 23654165
5-[2-[[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 23654168
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one
CID 23654254
5-[2-[[(2S)-2-amino-3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1H-benzimidazol-2-one
CID 57633912
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-7-fluoro-1,3-dihydroindol-2-one
CID 57633916
5-[2-[[(2S,3S)-2-amino-3-[4-(trifluoromethyl)phenyl]hexyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 57633918
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 57633926

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one (CID 23654167) is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one is N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ACASJCMNZMOGPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17F3N4OS2/c21-20(22,23)13-4-1-11(2-5-13)7-14(24)9-25-18-26-10-17(29-18)12-3-6-15-16(8-12)30-19(28)27-15/h1-6,8,10,14H,7,9,24H2,(H,25,26)(H,27,28)/t14-/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one?
6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 450.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 23654167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).