N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide

C22H26N4O2 — CID 139518287

IUPACN-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide
SMILESCc1cc(C2CCc3cc(C#N)ccc3/N=C(/NC(=O)CC(C)(C)C)C2)on1
InChIInChI=1S/C22H26N4O2/c1-14-9-19(28-26-14)17-7-6-16-10-15(13-23)5-8-18(16)24-20(11-17)25-21(27)12-22(2,3)4/h5,8-10,17H,6-7,11-12H2,1-4H3,(H,24,25,27)
InChIKeyVZUUEMKNJOGBGL-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.56
Rot. Bonds2

About N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide

N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide (PubChem CID 139518287) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide
PubChem CID139518287
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide
SMILESCc1cc(C2CCc3cc(C#N)ccc3/N=C(/NC(=O)CC(C)(C)C)C2)on1
InChIInChI=1S/C22H26N4O2/c1-14-9-19(28-26-14)17-7-6-16-10-15(13-23)5-8-18(16)24-20(11-17)25-21(27)12-22(2,3)4/h5,8-10,17H,6-7,11-12H2,1-4H3,(H,24,25,27)
InChIKeyVZUUEMKNJOGBGL-UHFFFAOYSA-N
XLogP4.56
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide (CID 139518287) is N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide is Cc1cc(C2CCc3cc(C#N)ccc3/N=C(/NC(=O)CC(C)(C)C)C2)on1.
What is the InChIKey of N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide?
The InChIKey is VZUUEMKNJOGBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-9-19(28-26-14)17-7-6-16-10-15(13-23)5-8-18(16)24-20(11-17)25-21(27)12-22(2,3)4/h5,8-10,17H,6-7,11-12H2,1-4H3,(H,24,25,27).
What are the key properties of N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide?
N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide has a molecular weight of 378.48 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-cyano-4-(3-methyl-1,2-oxazol-5-yl)-3,4,5,6-tetrahydro-1-benzazocin-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 139518287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).