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

C24H24F3N5S — CID 23654344

IUPAC(2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCNCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C24H24F3N5S/c1-29-14-21-22(17-4-5-18-12-30-9-8-16(18)11-17)33-23(32-21)31-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20,29H,10,13-14,28H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyLVKPDCDJLJWKLG-FQEVSTJZSA-N
MW471.55 g/mol
LogP5.08
Rot. Bonds8

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

(2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654344) has the molecular formula C24H24F3N5S and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-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-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654344
Molecular FormulaC24H24F3N5S
Molecular Weight471.55 g/mol
Exact Mass471.17
IUPAC Name(2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCNCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C24H24F3N5S/c1-29-14-21-22(17-4-5-18-12-30-9-8-16(18)11-17)33-23(32-21)31-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20,29H,10,13-14,28H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyLVKPDCDJLJWKLG-FQEVSTJZSA-N
XLogP5.08
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
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-(methylaminomethyl)-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-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654344) is (2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is CNCc1nc(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-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is LVKPDCDJLJWKLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F3N5S/c1-29-14-21-22(17-4-5-18-12-30-9-8-16(18)11-17)33-23(32-21)31-13-20(28)10-15-2-6-19(7-3-15)24(25,26)27/h2-9,11-12,20,29H,10,13-14,28H2,1H3,(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-isoquinolin-6-yl-4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 471.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 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-(methylaminomethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).