6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one

C22H23F3N4OS — CID 89344319

IUPAC6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C22H23F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5,7,10,12,16-17H,4,6,8-9,11,26H2,(H,27,28)(H,29,30)/t16?,17-/m0/s1
InChIKeyNMACMMQCUBZRKJ-DJNXLDHESA-N
MW448.51 g/mol
LogP4.89
Rot. Bonds6

About 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 89344319) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID89344319
Molecular FormulaC22H23F3N4OS
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C22H23F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5,7,10,12,16-17H,4,6,8-9,11,26H2,(H,27,28)(H,29,30)/t16?,17-/m0/s1
InChIKeyNMACMMQCUBZRKJ-DJNXLDHESA-N
XLogP4.89
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 87647766
5-[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571251
5-[2-[[2-amino-3-(3,4-difluorophenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571244
5-[2-[[2-amino-3-(4-hydroxyphenyl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 76571332
5-[2-[[(2R)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 87657484
5-[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-1,3-thiazol-5-yl]-1,3-dihydroindol-2-one
CID 23654593
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-2H-phthalazin-1-one
CID 87647217
5-[5-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,2,4-thiadiazol-3-yl]-1,3-dihydroindol-2-one
CID 67062627
6-(5-aminothiophen-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82478582
6-(3-amino-1,1-difluoropropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116838540
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 9343342
6-(2,3-diaminopropylamino)-3,4-dihydro-1H-quinolin-2-one
CID 115119383

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one (CID 89344319) is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one is N[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)CC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NMACMMQCUBZRKJ-DJNXLDHESA-N. The full InChI is InChI=1S/C22H23F3N4OS/c23-22(24,25)16-5-1-13(2-6-16)9-17(26)11-27-21-28-12-19(31-21)15-3-7-18-14(10-15)4-8-20(30)29-18/h1-3,5,7,10,12,16-17H,4,6,8-9,11,26H2,(H,27,28)(H,29,30)/t16?,17-/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 448.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propyl]amino]-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 89344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).