(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide

C24H31N5O3 — CID 59040992

IUPAC(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
SMILESCN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C24H31N5O3/c1-29-13-11-24(16-25,12-14-29)28-22(30)19(15-17-7-3-2-4-8-17)26-21-18-9-5-6-10-20(18)32-23(31)27-21/h5-6,9-10,17,19H,2-4,7-8,11-15H2,1H3,(H,28,30)(H,26,27,31)/t19-/m0/s1
InChIKeyJADQTIZWFMMUQF-IBGZPJMESA-N
MW437.54 g/mol
LogP3.04
Rot. Bonds6

About (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide

(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide (PubChem CID 59040992) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
PubChem CID59040992
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide
SMILESCN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)Nc2nc(=O)oc3ccccc23)CC1
InChIInChI=1S/C24H31N5O3/c1-29-13-11-24(16-25,12-14-29)28-22(30)19(15-17-7-3-2-4-8-17)26-21-18-9-5-6-10-20(18)32-23(31)27-21/h5-6,9-10,17,19H,2-4,7-8,11-15H2,1H3,(H,28,30)(H,26,27,31)/t19-/m0/s1
InChIKeyJADQTIZWFMMUQF-IBGZPJMESA-N
XLogP3.04
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
(2S)-N-(4-cyano-1-propylpiperidin-4-yl)-5-methyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
CID 59040970
(2S)-N-(4-cyano-1-pentylpiperidin-4-yl)-4,4-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
CID 59040989
N-[4-cyano-1-(2-morpholin-4-ylethyl)piperidin-4-yl]-5,5-dimethyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]hexanamide
CID 11756570
(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen
CID 158416703
N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[[5-(methanesulfonamido)imidazo[1,5-a]pyrazin-1-yl]amino]propanamide
CID 69418875
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 22260465
N-[3-cyano-1-(cyclopentylmethyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(2-oxo-1H-quinazolin-4-yl)amino]pentanamide
CID 91192118
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
CID 22674362
N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-(isoquinolin-1-ylamino)-4,4-dimethylpentanamide
CID 91496586
N-[1-[[4-cyano-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 131724467
N-[1-[[4-cyano-1-(2-methoxyphenyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260612

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide?
The IUPAC name of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide (CID 59040992) is (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide.
What is the SMILES notation for (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide?
The canonical SMILES for (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide is CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)Nc2nc(=O)oc3ccccc23)CC1.
What is the InChIKey of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide?
The InChIKey is JADQTIZWFMMUQF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N5O3/c1-29-13-11-24(16-25,12-14-29)28-22(30)19(15-17-7-3-2-4-8-17)26-21-18-9-5-6-10-20(18)32-23(31)27-21/h5-6,9-10,17,19H,2-4,7-8,11-15H2,1H3,(H,28,30)(H,26,27,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide?
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide has a molecular weight of 437.54 g/mol, XLogP of 3.04, 6 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-methylpiperidin-4-yl)-3-cyclohexyl-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide is sourced from PubChem (CID 59040992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).