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

C27H23F3N4O3S — CID 162551229

IUPAC5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)Oc1ccc(-c2nc(C(=O)N(C)c3csc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H23F3N4O3S/c1-14(2)36-19-10-8-16(15-9-11-22(27(28,29)30)32-23(15)19)25-33-24(20(12-31)37-25)26(35)34(3)18-13-38-21-7-5-4-6-17(18)21/h4-11,13-14H,12,31H2,1-3H3
InChIKeyFWWWTQRMFYJMCF-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.65
Rot. Bonds6

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

5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 162551229) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID162551229
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)Oc1ccc(-c2nc(C(=O)N(C)c3csc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C27H23F3N4O3S/c1-14(2)36-19-10-8-16(15-9-11-22(27(28,29)30)32-23(15)19)25-33-24(20(12-31)37-25)26(35)34(3)18-13-38-21-7-5-4-6-17(18)21/h4-11,13-14H,12,31H2,1-3H3
InChIKeyFWWWTQRMFYJMCF-UHFFFAOYSA-N
XLogP6.65
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 162551229) is 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is CC(C)Oc1ccc(-c2nc(C(=O)N(C)c3csc4ccccc34)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is FWWWTQRMFYJMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-14(2)36-19-10-8-16(15-9-11-22(27(28,29)30)32-23(15)19)25-33-24(20(12-31)37-25)26(35)34(3)18-13-38-21-7-5-4-6-17(18)21/h4-11,13-14H,12,31H2,1-3H3.
What are the key properties of 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1-benzothiophen-3-yl)-N-methyl-2-[8-propan-2-yloxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 162551229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).