(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide

C24H33N5O3 — CID 59040970

IUPAC(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C24H33N5O3/c1-4-13-29-14-11-24(16-25,12-15-29)28-22(30)19(10-9-17(2)3)26-21-18-7-5-6-8-20(18)32-23(31)27-21/h5-8,17,19H,4,9-15H2,1-3H3,(H,28,30)(H,26,27,31)/t19-/m0/s1
InChIKeyUDGBXXQVNSKHAB-IBGZPJMESA-N
MW439.56 g/mol
LogP3.29
Rot. Bonds9

About (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide

(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide (PubChem CID 59040970) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
PubChem CID59040970
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C24H33N5O3/c1-4-13-29-14-11-24(16-25,12-15-29)28-22(30)19(10-9-17(2)3)26-21-18-7-5-6-8-20(18)32-23(31)27-21/h5-8,17,19H,4,9-15H2,1-3H3,(H,28,30)(H,26,27,31)/t19-/m0/s1
InChIKeyUDGBXXQVNSKHAB-IBGZPJMESA-N
XLogP3.29
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide 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 (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide?
The IUPAC name of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide (CID 59040970) is (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide.
What is the SMILES notation for (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide?
The canonical SMILES for (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide is CCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)Nc2nc(=O)oc3ccccc23)CC1.
What is the InChIKey of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide?
The InChIKey is UDGBXXQVNSKHAB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-13-29-14-11-24(16-25,12-15-29)28-22(30)19(10-9-17(2)3)26-21-18-7-5-6-8-20(18)32-23(31)27-21/h5-8,17,19H,4,9-15H2,1-3H3,(H,28,30)(H,26,27,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide?
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide has a molecular weight of 439.56 g/mol, XLogP of 3.29, 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-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide is sourced from PubChem (CID 59040970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).