N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C23H22FN3O2S — CID 15988817

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(F)cc4)on3)c2C#N)C1
InChIInChI=1S/C23H22FN3O2S/c1-23(2,3)14-6-9-16-17(12-25)22(30-20(16)10-14)26-21(28)18-11-19(29-27-18)13-4-7-15(24)8-5-13/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,26,28)
InChIKeySSARRILCVBOTDN-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.82
Rot. Bonds3

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988817) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988817
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(F)cc4)on3)c2C#N)C1
InChIInChI=1S/C23H22FN3O2S/c1-23(2,3)14-6-9-16-17(12-25)22(30-20(16)10-14)26-21(28)18-11-19(29-27-18)13-4-7-15(24)8-5-13/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,26,28)
InChIKeySSARRILCVBOTDN-UHFFFAOYSA-N
XLogP5.82
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 15988817) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(-c4ccc(F)cc4)on3)c2C#N)C1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SSARRILCVBOTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-23(2,3)14-6-9-16-17(12-25)22(30-20(16)10-14)26-21(28)18-11-19(29-27-18)13-4-7-15(24)8-5-13/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,26,28).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).