5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide

C26H19F3N6O4S — CID 143146773

IUPAC5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC#C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1cc(-c2csc(C)n2)on1
InChIInChI=1S/C26H19F3N6O4S/c1-4-16(30)23-22(24(36)31-10-13-9-19(39-35-13)17-11-40-12(2)32-17)34-25(38-23)15-5-7-18(37-3)21-14(15)6-8-20(33-21)26(27,28)29/h1,5-9,11,16H,10,30H2,2-3H3,(H,31,36)/t16-/m0/s1
InChIKeyBKYWJFBPYVQPBT-INIZCTEOSA-N
MW568.54 g/mol
LogP4.90
Rot. Bonds7

About 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 143146773) has the molecular formula C26H19F3N6O4S and a molecular weight of 568.54 g/mol. Its IUPAC name is 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID143146773
Molecular FormulaC26H19F3N6O4S
Molecular Weight568.54 g/mol
Exact Mass568.11
IUPAC Name5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC#C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1cc(-c2csc(C)n2)on1
InChIInChI=1S/C26H19F3N6O4S/c1-4-16(30)23-22(24(36)31-10-13-9-19(39-35-13)17-11-40-12(2)32-17)34-25(38-23)15-5-7-18(37-3)21-14(15)6-8-20(33-21)26(27,28)29/h1,5-9,11,16H,10,30H2,2-3H3,(H,31,36)/t16-/m0/s1
InChIKeyBKYWJFBPYVQPBT-INIZCTEOSA-N
XLogP4.90
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide (CID 143146773) is 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide is C#C[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1cc(-c2csc(C)n2)on1.
What is the InChIKey of 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BKYWJFBPYVQPBT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H19F3N6O4S/c1-4-16(30)23-22(24(36)31-10-13-9-19(39-35-13)17-11-40-12(2)32-17)34-25(38-23)15-5-7-18(37-3)21-14(15)6-8-20(33-21)26(27,28)29/h1,5-9,11,16H,10,30H2,2-3H3,(H,31,36)/t16-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 568.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoprop-2-ynyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).