(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C28H23F3N4S — CID 23654994

IUPAC(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(-c2ccccc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4S/c29-28(30,31)23-10-6-18(7-11-23)14-24(32)17-34-27-35-25(19-4-2-1-3-5-19)26(36-27)21-8-9-22-16-33-13-12-20(22)15-21/h1-13,15-16,24H,14,17,32H2,(H,34,35)/t24-/m0/s1
InChIKeyONHHLCOLUPUJHO-DEOSSOPVSA-N
MW504.58 g/mol
LogP7.03
Rot. Bonds7

About (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654994) has the molecular formula C28H23F3N4S and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654994
Molecular FormulaC28H23F3N4S
Molecular Weight504.58 g/mol
Exact Mass504.16
IUPAC Name(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(-c2ccccc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H23F3N4S/c29-28(30,31)23-10-6-18(7-11-23)14-24(32)17-34-27-35-25(19-4-2-1-3-5-19)26(36-27)21-8-9-22-16-33-13-12-20(22)15-21/h1-13,15-16,24H,14,17,32H2,(H,34,35)/t24-/m0/s1
InChIKeyONHHLCOLUPUJHO-DEOSSOPVSA-N
XLogP7.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654994) is (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nc(-c2ccccc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is ONHHLCOLUPUJHO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23F3N4S/c29-28(30,31)23-10-6-18(7-11-23)14-24(32)17-34-27-35-25(19-4-2-1-3-5-19)26(36-27)21-8-9-22-16-33-13-12-20(22)15-21/h1-13,15-16,24H,14,17,32H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 504.58 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-isoquinolin-6-yl-4-phenyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).