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N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

C26H31N5O3S — CID 173488821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)Cc2ccccc2)c1C)C1CC=C(C)O1
InChIInChI=1S/C26H31N5O3S/c1-5-21(23-15-14-17(2)34-23)27-24-25(30-35(33)29-24)28-22-13-9-12-20(18(22)3)26(32)31(4)16-19-10-7-6-8-11-19/h6-14,21,23H,5,15-16H2,1-4H3,(H,27,29)(H,28,30)/t21-,23?,35?/m1/s1
InChIKeyZDGHXXPJVAUGPC-BWVUOYFTSA-N
MW493.63 g/mol
LogP4.83
Rot. Bonds8

About N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (PubChem CID 173488821) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
PubChem CID173488821
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)Cc2ccccc2)c1C)C1CC=C(C)O1
InChIInChI=1S/C26H31N5O3S/c1-5-21(23-15-14-17(2)34-23)27-24-25(30-35(33)29-24)28-22-13-9-12-20(18(22)3)26(32)31(4)16-19-10-7-6-8-11-19/h6-14,21,23H,5,15-16H2,1-4H3,(H,27,29)(H,28,30)/t21-,23?,35?/m1/s1
InChIKeyZDGHXXPJVAUGPC-BWVUOYFTSA-N
XLogP4.83
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The IUPAC name of N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (CID 173488821) is N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.
What is the SMILES notation for N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The canonical SMILES for N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)Cc2ccccc2)c1C)C1CC=C(C)O1.
What is the InChIKey of N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The InChIKey is ZDGHXXPJVAUGPC-BWVUOYFTSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-5-21(23-15-14-17(2)34-23)27-24-25(30-35(33)29-24)28-22-13-9-12-20(18(22)3)26(32)31(4)16-19-10-7-6-8-11-19/h6-14,21,23H,5,15-16H2,1-4H3,(H,27,29)(H,28,30)/t21-,23?,35?/m1/s1.
What are the key properties of N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is sourced from PubChem (CID 173488821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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