N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide

C27H39N5O3 — CID 10390478

IUPACN-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCC(C)(C)CCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C27H39N5O3/c1-25(2,3)11-14-32-15-12-27(18-28,13-16-32)31-23(33)20(17-26(4,5)6)29-22-19-9-7-8-10-21(19)35-24(34)30-22/h7-10,20H,11-17H2,1-6H3,(H,31,33)(H,29,30,34)
InChIKeyOIOBPEVCFRKKIJ-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.32
Rot. Bonds7

About N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide

N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (PubChem CID 10390478) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.

Molecular Properties

Compound NameN-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
PubChem CID10390478
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC NameN-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCC(C)(C)CCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C27H39N5O3/c1-25(2,3)11-14-32-15-12-27(18-28,13-16-32)31-23(33)20(17-26(4,5)6)29-22-19-9-7-8-10-21(19)35-24(34)30-22/h7-10,20H,11-17H2,1-6H3,(H,31,33)(H,29,30,34)
InChIKeyOIOBPEVCFRKKIJ-UHFFFAOYSA-N
XLogP4.32
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The IUPAC name of N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (CID 10390478) is N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.
What is the SMILES notation for N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The canonical SMILES for N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is CC(C)(C)CCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1.
What is the InChIKey of N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The InChIKey is OIOBPEVCFRKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-25(2,3)11-14-32-15-12-27(18-28,13-16-32)31-23(33)20(17-26(4,5)6)29-22-19-9-7-8-10-21(19)35-24(34)30-22/h7-10,20H,11-17H2,1-6H3,(H,31,33)(H,29,30,34).
What are the key properties of N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide has a molecular weight of 481.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(3,3-dimethylbutyl)piperidin-4-yl]-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is sourced from PubChem (CID 10390478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).