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

C21H17F5N4OS — CID 23654165

IUPAC5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F5N4OS/c22-20(23)15-8-12(3-6-16(15)30-18(20)31)17-10-29-19(32-17)28-9-14(27)7-11-1-4-13(5-2-11)21(24,25)26/h1-6,8,10,14H,7,9,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
InChIKeyRTDOHUVRLULWIP-AWEZNQCLSA-N
MW468.45 g/mol
LogP4.85
Rot. Bonds6

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

5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one (PubChem CID 23654165) has the molecular formula C21H17F5N4OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

Compound Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one
PubChem CID23654165
Molecular FormulaC21H17F5N4OS
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one
SMILESN[C@H](CNc1ncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F5N4OS/c22-20(23)15-8-12(3-6-16(15)30-18(20)31)17-10-29-19(32-17)28-9-14(27)7-11-1-4-13(5-2-11)21(24,25)26/h1-6,8,10,14H,7,9,27H2,(H,28,29)(H,30,31)/t14-/m0/s1
InChIKeyRTDOHUVRLULWIP-AWEZNQCLSA-N
XLogP4.85
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-({(2s)-2-Amino-3-[4-(Trifluoromethyl)phenyl]propyl}amino)-1,3-Thiazol-5-Yl]-1,3-Dihydro-2h-Indol-2-One
CID 23654166
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)benzo[d]thiazol-2(3H)-one
CID 23654167
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-1-methyl-1H-benzo[d]imidazol-2(3H)-one
CID 23654345
(S)-5-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)isoindolin-1-one
CID 46880505
5,11-difluoro-N-(5-methyl-1,3-thiazol-2-yl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
CID 14460027
(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide
CID 71681889
[(2S)-1-[[5-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 72200147
(S)-6-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)-3,4-dihydroquinolin-2(1H)-one
CID 23654066
(S)-4-(2-(2-amino-3-(4-(trifluoromethyl)phenyl)propylamino)thiazol-5-yl)benzamide
CID 23654256
2-((2,4-dimethylphenyl)amino)-N-(5-(2-fluorobenzyl)thiazol-2-yl)acetamide
CID 2239890
2,2-difluoro-N-[5-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 134385043
N-((2-((4,4-Difluorocyclohexyl)amino)thiazol-5-yl)methyl)-1-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 170765157

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one?
The IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one (CID 23654165) is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one.
What is the SMILES notation for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one?
The canonical SMILES for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one is N[C@H](CNc1ncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one?
The InChIKey is RTDOHUVRLULWIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F5N4OS/c22-20(23)15-8-12(3-6-16(15)30-18(20)31)17-10-29-19(32-17)28-9-14(27)7-11-1-4-13(5-2-11)21(24,25)26/h1-6,8,10,14H,7,9,27H2,(H,28,29)(H,30,31)/t14-/m0/s1.
What are the key properties of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one?
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one has a molecular weight of 468.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3,3-difluoro-1H-indol-2-one is sourced from PubChem (CID 23654165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).