6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C20H18F3N3O2S — CID 134806208

IUPAC6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)13-3-1-4-14(11-13)24-18(27)19-25-16-6-8-26(9-7-17(16)28-19)12-15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H,24,27)
InChIKeyIBYQNWYSUJMFAW-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.61
Rot. Bonds4

About 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806208) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806208
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)13-3-1-4-14(11-13)24-18(27)19-25-16-6-8-26(9-7-17(16)28-19)12-15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H,24,27)
InChIKeyIBYQNWYSUJMFAW-UHFFFAOYSA-N
XLogP4.61
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806208) is 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1nc2c(o1)CCN(Cc1cccs1)CC2.
What is the InChIKey of 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is IBYQNWYSUJMFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)13-3-1-4-14(11-13)24-18(27)19-25-16-6-8-26(9-7-17(16)28-19)12-15-5-2-10-29-15/h1-5,10-11H,6-9,12H2,(H,24,27).
What are the key properties of 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).