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

C26H37N5O3 — CID 59040989

IUPAC(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCCCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C26H37N5O3/c1-5-6-9-14-31-15-12-26(18-27,13-16-31)30-23(32)20(17-25(2,3)4)28-22-19-10-7-8-11-21(19)34-24(33)29-22/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3,(H,30,32)(H,28,29,33)/t20-/m0/s1
InChIKeyHAZCBXOAGZNLSM-FQEVSTJZSA-N
MW467.61 g/mol
LogP4.07
Rot. Bonds9

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

(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (PubChem CID 59040989) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
PubChem CID59040989
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
SMILESCCCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C26H37N5O3/c1-5-6-9-14-31-15-12-26(18-27,13-16-31)30-23(32)20(17-25(2,3)4)28-22-19-10-7-8-11-21(19)34-24(33)29-22/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3,(H,30,32)(H,28,29,33)/t20-/m0/s1
InChIKeyHAZCBXOAGZNLSM-FQEVSTJZSA-N
XLogP4.07
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The IUPAC name of (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide (CID 59040989) is (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide.
What is the SMILES notation for (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The canonical SMILES for (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is CCCCCN1CCC(C#N)(NC(=O)[C@H](CC(C)(C)C)Nc2nc(=O)oc3ccccc23)CC1.
What is the InChIKey of (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
The InChIKey is HAZCBXOAGZNLSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-5-6-9-14-31-15-12-26(18-27,13-16-31)30-23(32)20(17-25(2,3)4)28-22-19-10-7-8-11-21(19)34-24(33)29-22/h7-8,10-11,20H,5-6,9,12-17H2,1-4H3,(H,30,32)(H,28,29,33)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide?
(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide has a molecular weight of 467.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide is sourced from PubChem (CID 59040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).