5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane

C26H25F3N4O3S — CID 143146546

IUPAC5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane
SMILESCC.NCc1oc(-c2ccc(O)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1csc2c1CCC=C2
InChIInChI=1S/C24H19F3N4O3S.C2H6/c25-24(26,27)19-8-6-14-15(5-7-16(32)20(14)30-19)23-31-21(17(9-28)34-23)22(33)29-10-12-11-35-18-4-2-1-3-13(12)18;1-2/h2,4-8,11,32H,1,3,9-10,28H2,(H,29,33);1-2H3
InChIKeyRDWFIUBZZZTCLE-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.05
Rot. Bonds5

About 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane

5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane (PubChem CID 143146546) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane
PubChem CID143146546
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane
SMILESCC.NCc1oc(-c2ccc(O)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1csc2c1CCC=C2
InChIInChI=1S/C24H19F3N4O3S.C2H6/c25-24(26,27)19-8-6-14-15(5-7-16(32)20(14)30-19)23-31-21(17(9-28)34-23)22(33)29-10-12-11-35-18-4-2-1-3-13(12)18;1-2/h2,4-8,11,32H,1,3,9-10,28H2,(H,29,33);1-2H3
InChIKeyRDWFIUBZZZTCLE-UHFFFAOYSA-N
XLogP6.05
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane?
The IUPAC name of 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane (CID 143146546) is 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane.
What is the SMILES notation for 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane?
The canonical SMILES for 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane is CC.NCc1oc(-c2ccc(O)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCc1csc2c1CCC=C2.
What is the InChIKey of 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane?
The InChIKey is RDWFIUBZZZTCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S.C2H6/c25-24(26,27)19-8-6-14-15(5-7-16(32)20(14)30-19)23-31-21(17(9-28)34-23)22(33)29-10-12-11-35-18-4-2-1-3-13(12)18;1-2/h2,4-8,11,32H,1,3,9-10,28H2,(H,29,33);1-2H3.
What are the key properties of 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane?
5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane has a molecular weight of 530.57 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4,5-dihydro-1-benzothiophen-3-ylmethyl)-2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;ethane is sourced from PubChem (CID 143146546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).