N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide

C20H36N6O4S — CID 91489395

IUPACN-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
SMILESCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NS(C)(=O)=O)N2CCOCC2)CC1
InChIInChI=1S/C20H36N6O4S/c1-19(2,3)14-16(17(27)23-20(15-21)6-8-25(4)9-7-20)22-18(24-31(5,28)29)26-10-12-30-13-11-26/h16H,6-14H2,1-5H3,(H,22,24)(H,23,27)
InChIKeyOZLAZVJKHSMFEM-UHFFFAOYSA-N
MW456.61 g/mol
LogP0.13
Rot. Bonds5

About N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide

N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide (PubChem CID 91489395) has the molecular formula C20H36N6O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
PubChem CID91489395
Molecular FormulaC20H36N6O4S
Molecular Weight456.61 g/mol
Exact Mass456.25
IUPAC NameN-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
SMILESCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NS(C)(=O)=O)N2CCOCC2)CC1
InChIInChI=1S/C20H36N6O4S/c1-19(2,3)14-16(17(27)23-20(15-21)6-8-25(4)9-7-20)22-18(24-31(5,28)29)26-10-12-30-13-11-26/h16H,6-14H2,1-5H3,(H,22,24)(H,23,27)
InChIKeyOZLAZVJKHSMFEM-UHFFFAOYSA-N
XLogP0.13
TPSA127.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?
The IUPAC name of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide (CID 91489395) is N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?
The canonical SMILES for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide is CN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NS(C)(=O)=O)N2CCOCC2)CC1.
What is the InChIKey of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?
The InChIKey is OZLAZVJKHSMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O4S/c1-19(2,3)14-16(17(27)23-20(15-21)6-8-25(4)9-7-20)22-18(24-31(5,28)29)26-10-12-30-13-11-26/h16H,6-14H2,1-5H3,(H,22,24)(H,23,27).
What are the key properties of N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide?
N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide has a molecular weight of 456.61 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpiperidin-4-yl)-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 91489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).