N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide

C19H22N4O6S — CID 5294133

IUPACN-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1
InChIInChI=1S/C19H22N4O6S/c1-30(27,28)22(10-4-9-20)12-15-8-7-14(29-15)11-16-17(24)21-19(26)23(18(16)25)13-5-2-3-6-13/h7-8,11,13H,2-6,10,12H2,1H3,(H,21,24,26)/b16-11-
InChIKeyHUFQRNYOZKCNCH-WJDWOHSUSA-N
MW434.47 g/mol
LogP1.36
Rot. Bonds7

About N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide

N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (PubChem CID 5294133) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
PubChem CID5294133
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1
InChIInChI=1S/C19H22N4O6S/c1-30(27,28)22(10-4-9-20)12-15-8-7-14(29-15)11-16-17(24)21-19(26)23(18(16)25)13-5-2-3-6-13/h7-8,11,13H,2-6,10,12H2,1H3,(H,21,24,26)/b16-11-
InChIKeyHUFQRNYOZKCNCH-WJDWOHSUSA-N
XLogP1.36
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide (CID 5294133) is N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1.
What is the InChIKey of N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
The InChIKey is HUFQRNYOZKCNCH-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-30(27,28)22(10-4-9-20)12-15-8-7-14(29-15)11-16-17(24)21-19(26)23(18(16)25)13-5-2-3-6-13/h7-8,11,13H,2-6,10,12H2,1H3,(H,21,24,26)/b16-11-.
What are the key properties of N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide?
N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide has a molecular weight of 434.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[[5-[(Z)-(1-cyclopentyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 5294133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).