7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one

C21H18F3N5OS — CID 46880504

IUPAC7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
SMILESN[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)15-5-1-12(2-6-15)7-16(25)10-26-20-27-11-18(31-20)13-3-4-14-9-28-29-19(30)17(14)8-13/h1-6,8-9,11,16H,7,10,25H2,(H,26,27)(H,29,30)/t16-/m0/s1
InChIKeyIJVKFTRBSAEFTG-INIZCTEOSA-N
MW445.47 g/mol
LogP4.05
Rot. Bonds6

About 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one

7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one (PubChem CID 46880504) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
PubChem CID46880504
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
SMILESN[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)15-5-1-12(2-6-15)7-16(25)10-26-20-27-11-18(31-20)13-3-4-14-9-28-29-19(30)17(14)8-13/h1-6,8-9,11,16H,7,10,25H2,(H,26,27)(H,29,30)/t16-/m0/s1
InChIKeyIJVKFTRBSAEFTG-INIZCTEOSA-N
XLogP4.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one (CID 46880504) is 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one is N[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is IJVKFTRBSAEFTG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c22-21(23,24)15-5-1-12(2-6-15)7-16(25)10-26-20-27-11-18(31-20)13-3-4-14-9-28-29-19(30)17(14)8-13/h1-6,8-9,11,16H,7,10,25H2,(H,26,27)(H,29,30)/t16-/m0/s1.
What are the key properties of 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one?
7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 445.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 46880504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).