(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H20F2N2O2 — CID 41098588

IUPAC(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)10-4-7-15-12(8-10)16(22-24-15)17(23)21-14-6-5-11(19)9-13(14)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,23)/t10-/m0/s1
InChIKeyFTTRARDKZPWKFX-JTQLQIEISA-N
MW334.37 g/mol
LogP4.36
Rot. Bonds2

About (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 41098588) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID41098588
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)10-4-7-15-12(8-10)16(22-24-15)17(23)21-14-6-5-11(19)9-13(14)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,23)/t10-/m0/s1
InChIKeyFTTRARDKZPWKFX-JTQLQIEISA-N
XLogP4.36
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19285245
5-tert-butyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19338126
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
5-tert-butyl-N-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17023259
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 158514765
5-tert-butyl-N-(3-methylbenzimidazol-5-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 46977170
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19397570
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533
N-(2,4-difluorophenyl)-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 17026519
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19404079
5-tert-butyl-N-[1-(naphthalen-2-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24827282
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 41098588) is (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1.
What is the InChIKey of (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is FTTRARDKZPWKFX-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-18(2,3)10-4-7-15-12(8-10)16(22-24-15)17(23)21-14-6-5-11(19)9-13(14)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,23)/t10-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-N-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 41098588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).