(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H34F3N5O4S — CID 67497098

IUPAC(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc(OCCN(C)C)c(NC(=O)[C@H](Cc3ccccc3)N(C)c3cscn3)c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O2S.C2HF3O2/c1-21-16-24(12-13-30-21)23-10-11-27(36-15-14-33(2)3)25(18-23)32-29(35)26(17-22-8-6-5-7-9-22)34(4)28-19-37-20-31-28;3-2(4,5)1(6)7/h5-13,16,18-20,26H,14-15,17H2,1-4H3,(H,32,35);(H,6,7)/t26-;/m0./s1
InChIKeyZNIONFLAIUALJF-SNYZSRNZSA-N
MW629.71 g/mol
LogP5.77
Rot. Bonds11

About (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 67497098) has the molecular formula C31H34F3N5O4S and a molecular weight of 629.71 g/mol. Its IUPAC name is (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID67497098
Molecular FormulaC31H34F3N5O4S
Molecular Weight629.71 g/mol
Exact Mass629.23
IUPAC Name(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc(OCCN(C)C)c(NC(=O)[C@H](Cc3ccccc3)N(C)c3cscn3)c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O2S.C2HF3O2/c1-21-16-24(12-13-30-21)23-10-11-27(36-15-14-33(2)3)25(18-23)32-29(35)26(17-22-8-6-5-7-9-22)34(4)28-19-37-20-31-28;3-2(4,5)1(6)7/h5-13,16,18-20,26H,14-15,17H2,1-4H3,(H,32,35);(H,6,7)/t26-;/m0./s1
InChIKeyZNIONFLAIUALJF-SNYZSRNZSA-N
XLogP5.77
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 67497098) is (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2ccc(OCCN(C)C)c(NC(=O)[C@H](Cc3ccccc3)N(C)c3cscn3)c2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNIONFLAIUALJF-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H33N5O2S.C2HF3O2/c1-21-16-24(12-13-30-21)23-10-11-27(36-15-14-33(2)3)25(18-23)32-29(35)26(17-22-8-6-5-7-9-22)34(4)28-19-37-20-31-28;3-2(4,5)1(6)7/h5-13,16,18-20,26H,14-15,17H2,1-4H3,(H,32,35);(H,6,7)/t26-;/m0./s1.
What are the key properties of (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.71 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67497098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).