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

C25H25F3N4OS — CID 23653699

IUPAC(2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOC(C)c1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C25H25F3N4OS/c1-15(33-2)22-23(18-5-6-19-13-30-10-9-17(19)12-18)34-24(32-22)31-14-21(29)11-16-3-7-20(8-4-16)25(26,27)28/h3-10,12-13,15,21H,11,14,29H2,1-2H3,(H,31,32)/t15?,21-/m0/s1
InChIKeyRREBSXDCHJHRDT-FXMQYSIJSA-N
MW486.56 g/mol
LogP6.07
Rot. Bonds8

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

(2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653699) has the molecular formula C25H25F3N4OS and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-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-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653699
Molecular FormulaC25H25F3N4OS
Molecular Weight486.56 g/mol
Exact Mass486.17
IUPAC Name(2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOC(C)c1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C25H25F3N4OS/c1-15(33-2)22-23(18-5-6-19-13-30-10-9-17(19)12-18)34-24(32-22)31-14-21(29)11-16-3-7-20(8-4-16)25(26,27)28/h3-10,12-13,15,21H,11,14,29H2,1-2H3,(H,31,32)/t15?,21-/m0/s1
InChIKeyRREBSXDCHJHRDT-FXMQYSIJSA-N
XLogP6.07
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-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-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653699) is (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-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-(1-methoxyethyl)-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-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COC(C)c1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1.
What is the InChIKey of (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is RREBSXDCHJHRDT-FXMQYSIJSA-N. The full InChI is InChI=1S/C25H25F3N4OS/c1-15(33-2)22-23(18-5-6-19-13-30-10-9-17(19)12-18)34-24(32-22)31-14-21(29)11-16-3-7-20(8-4-16)25(26,27)28/h3-10,12-13,15,21H,11,14,29H2,1-2H3,(H,31,32)/t15?,21-/m0/s1.
What are the key properties of (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 486.56 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-isoquinolin-6-yl-4-(1-methoxyethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).