[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol

C23H21F3N4OS — CID 23654995

IUPAC[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-1-14(2-6-18)9-19(27)12-29-22-30-20(13-31)21(32-22)16-3-4-17-11-28-8-7-15(17)10-16/h1-8,10-11,19,31H,9,12-13,27H2,(H,29,30)/t19-/m0/s1
InChIKeyQDYCTALEGOKETB-IBGZPJMESA-N
MW458.51 g/mol
LogP4.85
Rot. Bonds7

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

[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol (PubChem CID 23654995) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol
PubChem CID23654995
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol
SMILESN[C@H](CNc1nc(CO)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-1-14(2-6-18)9-19(27)12-29-22-30-20(13-31)21(32-22)16-3-4-17-11-28-8-7-15(17)10-16/h1-8,10-11,19,31H,9,12-13,27H2,(H,29,30)/t19-/m0/s1
InChIKeyQDYCTALEGOKETB-IBGZPJMESA-N
XLogP4.85
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol (CID 23654995) is [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol is N[C@H](CNc1nc(CO)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol?
The InChIKey is QDYCTALEGOKETB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-1-14(2-6-18)9-19(27)12-29-22-30-20(13-31)21(32-22)16-3-4-17-11-28-8-7-15(17)10-16/h1-8,10-11,19,31H,9,12-13,27H2,(H,29,30)/t19-/m0/s1.
What are the key properties of [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol?
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol has a molecular weight of 458.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 23654995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).