3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide

C21H27N5O3S — CID 173490683

IUPAC3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2)C(C)(C)C)o1
InChIInChI=1S/C21H27N5O3S/c1-13-10-11-16(29-13)17(21(2,3)4)23-19-18(24-30(28)25-19)22-15-9-7-8-14(12-15)20(27)26(5)6/h7-12,17H,1-6H3,(H,22,24)(H,23,25)
InChIKeyNJJZMIPUAXUMCC-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.17
Rot. Bonds5

About 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide

3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 173490683) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID173490683
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2)C(C)(C)C)o1
InChIInChI=1S/C21H27N5O3S/c1-13-10-11-16(29-13)17(21(2,3)4)23-19-18(24-30(28)25-19)22-15-9-7-8-14(12-15)20(27)26(5)6/h7-12,17H,1-6H3,(H,22,24)(H,23,25)
InChIKeyNJJZMIPUAXUMCC-UHFFFAOYSA-N
XLogP4.17
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
CID 173479441
3-[[4-[(1R)-1-(5-chlorofuran-2-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173478827
2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173479164
2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
CID 173479429
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173478775
3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide
CID 59675614
N,N-dimethyl-3-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 163530284
3-[[4-[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxybenzonitrile
CID 173490675
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173478943
2-hydroxy-N-methyl-3-[[4-[(1R)-2-methyl-1-(5-methylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 173479402
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
N'-[3-(dimethylcarbamoyl)phenyl]-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 86881160

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide (CID 173490683) is 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide is Cc1ccc(C(/N=c2\[nH][s+]([O-])nc2Nc2cccc(C(=O)N(C)C)c2)C(C)(C)C)o1.
What is the InChIKey of 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is NJJZMIPUAXUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-13-10-11-16(29-13)17(21(2,3)4)23-19-18(24-30(28)25-19)22-15-9-7-8-14(12-15)20(27)26(5)6/h7-12,17H,1-6H3,(H,22,24)(H,23,25).
What are the key properties of 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 173490683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).