N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide

C25H28N4O5 — CID 176825588

IUPACN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide
SMILESCOC1CCNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1
InChIInChI=1S/C25H28N4O5/c1-29-21-12-18(7-8-22(21)34-25(29)31)17-5-3-16(4-6-17)11-19(13-26)28-24(30)23-14-27-10-9-20(32-2)15-33-23/h3-8,12,19-20,23,27H,9-11,14-15H2,1-2H3,(H,28,30)
InChIKeyZXWMNOLTKWOKDO-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.74
Rot. Bonds6

About N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide

N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide (PubChem CID 176825588) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide
PubChem CID176825588
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide
SMILESCOC1CCNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1
InChIInChI=1S/C25H28N4O5/c1-29-21-12-18(7-8-22(21)34-25(29)31)17-5-3-16(4-6-17)11-19(13-26)28-24(30)23-14-27-10-9-20(32-2)15-33-23/h3-8,12,19-20,23,27H,9-11,14-15H2,1-2H3,(H,28,30)
InChIKeyZXWMNOLTKWOKDO-UHFFFAOYSA-N
XLogP1.74
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide (CID 176825588) is N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide is COC1CCNCC(C(=O)NC(C#N)Cc2ccc(-c3ccc4oc(=O)n(C)c4c3)cc2)OC1.
What is the InChIKey of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?
The InChIKey is ZXWMNOLTKWOKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-29-21-12-18(7-8-22(21)34-25(29)31)17-5-3-16(4-6-17)11-19(13-26)28-24(30)23-14-27-10-9-20(32-2)15-33-23/h3-8,12,19-20,23,27H,9-11,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide is sourced from PubChem (CID 176825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).