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

C21H19F3N4OS — CID 46880505

IUPAC5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-27-20-28-11-18(30-20)13-3-6-17-14(8-13)9-26-19(17)29/h1-6,8,11,16H,7,9-10,25H2,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyUFEUMFPFVBUZRR-INIZCTEOSA-N
MW432.47 g/mol
LogP4.05
Rot. Bonds6

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

5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 46880505) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID46880505
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-27-20-28-11-18(30-20)13-3-6-17-14(8-13)9-26-19(17)29/h1-6,8,11,16H,7,9-10,25H2,(H,26,29)(H,27,28)/t16-/m0/s1
InChIKeyUFEUMFPFVBUZRR-INIZCTEOSA-N
XLogP4.05
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one (CID 46880505) is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one is N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is UFEUMFPFVBUZRR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-27-20-28-11-18(30-20)13-3-6-17-14(8-13)9-26-19(17)29/h1-6,8,11,16H,7,9-10,25H2,(H,26,29)(H,27,28)/t16-/m0/s1.
What are the key properties of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 432.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 46880505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).