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

C21H19F3N4O3S — CID 76571183

IUPAC6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CC(N)CNc2ncc(-c3ccc4[nH]c(=O)oc4c3)s2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O3S/c1-30-16-7-11(2-4-14(16)21(22,23)24)6-13(25)9-26-19-27-10-18(32-19)12-3-5-15-17(8-12)31-20(29)28-15/h2-5,7-8,10,13H,6,9,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyWHNZMBQIBHEZRH-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.25
Rot. Bonds7

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

6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 76571183) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID76571183
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(CC(N)CNc2ncc(-c3ccc4[nH]c(=O)oc4c3)s2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O3S/c1-30-16-7-11(2-4-14(16)21(22,23)24)6-13(25)9-26-19-27-10-18(32-19)12-3-5-15-17(8-12)31-20(29)28-15/h2-5,7-8,10,13H,6,9,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyWHNZMBQIBHEZRH-UHFFFAOYSA-N
XLogP4.25
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[[(2R)-2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 87659655
6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 88873914
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 76571265
6-[2-[[(2S)-2-amino-3-[(4R)-4-chloro-3-fluorocyclohexyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 143508833
5-[2-[[(2R)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87657484
(2S)-1-N-[5-(3-methyl-1H-indol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 154292098
6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 67966314
6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 87647766
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
CID 87647217
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441
(2S)-3-[4-(fluoromethyl)phenyl]-1-N-[5-(1H-indazol-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 88873877
(2R)-1-N-[5-(1-methylindazol-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647754

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 76571183) is 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is COc1cc(CC(N)CNc2ncc(-c3ccc4[nH]c(=O)oc4c3)s2)ccc1C(F)(F)F.
What is the InChIKey of 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WHNZMBQIBHEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-30-16-7-11(2-4-14(16)21(22,23)24)6-13(25)9-26-19-27-10-18(32-19)12-3-5-15-17(8-12)31-20(29)28-15/h2-5,7-8,10,13H,6,9,25H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 464.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-amino-3-[3-methoxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 76571183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).