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

C24H23F3N4OS — CID 23653696

IUPAC(2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C24H23F3N4OS/c1-32-14-21-22(17-4-5-18-12-29-9-8-16(18)11-17)33-23(31-21)30-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20H,10,13-14,28H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyOZEQEZSPZCUFMW-FQEVSTJZSA-N
MW472.54 g/mol
LogP5.51
Rot. Bonds8

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

(2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653696) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653696
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name(2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C24H23F3N4OS/c1-32-14-21-22(17-4-5-18-12-29-9-8-16(18)11-17)33-23(31-21)30-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20H,10,13-14,28H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyOZEQEZSPZCUFMW-FQEVSTJZSA-N
XLogP5.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.51
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-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653696) is (2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is COCc1nc(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-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is OZEQEZSPZCUFMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c1-32-14-21-22(17-4-5-18-12-29-9-8-16(18)11-17)33-23(31-21)30-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20H,10,13-14,28H2,1H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-isoquinolin-6-yl-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 472.54 g/mol, XLogP of 5.51, 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-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).