5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C26H21F3N4O3S — CID 11562738

IUPAC5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H21F3N4O3S/c1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29/h3-10,12-13H,11,30H2,1-2H3,(H,31,34)/t13-/m0/s1
InChIKeyGDXQGNFPYIQKCZ-ZDUSSCGKSA-N
MW526.54 g/mol
LogP6.08
Rot. Bonds6

About 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11562738) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID11562738
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC Name5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H21F3N4O3S/c1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29/h3-10,12-13H,11,30H2,1-2H3,(H,31,34)/t13-/m0/s1
InChIKeyGDXQGNFPYIQKCZ-ZDUSSCGKSA-N
XLogP6.08
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 11562738) is 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is GDXQGNFPYIQKCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-13(30)23-22(24(34)31-11-14-12-37-19-6-4-3-5-15(14)19)33-25(36-23)17-7-9-18(35-2)21-16(17)8-10-20(32-21)26(27,28)29/h3-10,12-13H,11,30H2,1-2H3,(H,31,34)/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).