5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one

C22H21F3N4OS — CID 23654254

IUPAC5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C22H21F3N4OS/c1-12-17-9-14(4-7-18(17)29-20(12)30)19-11-28-21(31-19)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,11-12,16H,8,10,26H2,1H3,(H,27,28)(H,29,30)/t12?,16-/m0/s1
InChIKeyLQVQTIBGYOCLJB-INSVYWFGSA-N
MW446.50 g/mol
LogP4.87
Rot. Bonds6

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

5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 23654254) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one
PubChem CID23654254
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C22H21F3N4OS/c1-12-17-9-14(4-7-18(17)29-20(12)30)19-11-28-21(31-19)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,11-12,16H,8,10,26H2,1H3,(H,27,28)(H,29,30)/t12?,16-/m0/s1
InChIKeyLQVQTIBGYOCLJB-INSVYWFGSA-N
XLogP4.87
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one (CID 23654254) is 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-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-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one is CC1C(=O)Nc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21.
What is the InChIKey of 5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is LQVQTIBGYOCLJB-INSVYWFGSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-12-17-9-14(4-7-18(17)29-20(12)30)19-11-28-21(31-19)27-10-16(26)8-13-2-5-15(6-3-13)22(23,24)25/h2-7,9,11-12,16H,8,10,26H2,1H3,(H,27,28)(H,29,30)/t12?,16-/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-methyl-1,3-dihydroindol-2-one?
5-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 446.50 g/mol, XLogP of 4.87, 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-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 23654254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).