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

C25H19F3N4O3S — CID 11656451

IUPAC5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H19F3N4O3S/c1-34-17-8-6-16(15-7-9-20(25(26,27)28)31-21(15)17)24-32-22(18(10-29)35-24)23(33)30-11-13-12-36-19-5-3-2-4-14(13)19/h2-9,12H,10-11,29H2,1H3,(H,30,33)
InChIKeyFHNXZSGJJZBHLS-UHFFFAOYSA-N
MW512.51 g/mol
LogP5.52
Rot. Bonds6

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

5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11656451) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID11656451
Molecular FormulaC25H19F3N4O3S
Molecular Weight512.51 g/mol
Exact Mass512.11
IUPAC Name5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3csc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H19F3N4O3S/c1-34-17-8-6-16(15-7-9-20(25(26,27)28)31-21(15)17)24-32-22(18(10-29)35-24)23(33)30-11-13-12-36-19-5-3-2-4-14(13)19/h2-9,12H,10-11,29H2,1H3,(H,30,33)
InChIKeyFHNXZSGJJZBHLS-UHFFFAOYSA-N
XLogP5.52
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 11656451) is 5-(aminomethyl)-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-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-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(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is FHNXZSGJJZBHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-34-17-8-6-16(15-7-9-20(25(26,27)28)31-21(15)17)24-32-22(18(10-29)35-24)23(33)30-11-13-12-36-19-5-3-2-4-14(13)19/h2-9,12H,10-11,29H2,1H3,(H,30,33).
What are the key properties of 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1-benzothiophen-3-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11656451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).