3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide

C23H21F3N6O2S — CID 168974380

IUPAC3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(-c2ccc3ccnc(NCCC(=O)Nc4nc(C)c(C5(C(F)(F)F)CC5)s4)c3c2)no1
InChIInChI=1S/C23H21F3N6O2S/c1-12-18(22(7-8-22)23(24,25)26)35-21(29-12)31-17(33)6-10-28-20-16-11-15(19-30-13(2)34-32-19)4-3-14(16)5-9-27-20/h3-5,9,11H,6-8,10H2,1-2H3,(H,27,28)(H,29,31,33)
InChIKeyBLUWYACLWWBEMF-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.39
Rot. Bonds7

About 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 168974380) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
PubChem CID168974380
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(-c2ccc3ccnc(NCCC(=O)Nc4nc(C)c(C5(C(F)(F)F)CC5)s4)c3c2)no1
InChIInChI=1S/C23H21F3N6O2S/c1-12-18(22(7-8-22)23(24,25)26)35-21(29-12)31-17(33)6-10-28-20-16-11-15(19-30-13(2)34-32-19)4-3-14(16)5-9-27-20/h3-5,9,11H,6-8,10H2,1-2H3,(H,27,28)(H,29,31,33)
InChIKeyBLUWYACLWWBEMF-UHFFFAOYSA-N
XLogP5.39
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide (CID 168974380) is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide is Cc1nc(-c2ccc3ccnc(NCCC(=O)Nc4nc(C)c(C5(C(F)(F)F)CC5)s4)c3c2)no1.
What is the InChIKey of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is BLUWYACLWWBEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-12-18(22(7-8-22)23(24,25)26)35-21(29-12)31-17(33)6-10-28-20-16-11-15(19-30-13(2)34-32-19)4-3-14(16)5-9-27-20/h3-5,9,11H,6-8,10H2,1-2H3,(H,27,28)(H,29,31,33).
What are the key properties of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide?
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 502.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-[1-(trifluoromethyl)cyclopropyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 168974380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).