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

C23H21F3N4OS — CID 46847247

IUPAC(2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-3-14(4-6-18)19(13-31)20(27)11-29-22-30-12-21(32-22)16-1-2-17-10-28-8-7-15(17)9-16/h1-10,12,19-20,31H,11,13,27H2,(H,29,30)/t19-,20+/m0/s1
InChIKeyDRMGEQAYISNFGG-VQTJNVASSA-N
MW458.51 g/mol
LogP4.89
Rot. Bonds7

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

(2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 46847247) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID46847247
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name(2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-3-14(4-6-18)19(13-31)20(27)11-29-22-30-12-21(32-22)16-1-2-17-10-28-8-7-15(17)9-16/h1-10,12,19-20,31H,11,13,27H2,(H,29,30)/t19-,20+/m0/s1
InChIKeyDRMGEQAYISNFGG-VQTJNVASSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 46847247) is (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol is N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)[C@@H](CO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is DRMGEQAYISNFGG-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c24-23(25,26)18-5-3-14(4-6-18)19(13-31)20(27)11-29-22-30-12-21(32-22)16-1-2-17-10-28-8-7-15(17)9-16/h1-10,12,19-20,31H,11,13,27H2,(H,29,30)/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol?
(2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 458.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 46847247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).