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

C22H27N5O2S — CID 173479441

IUPAC3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\C(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C22H27N5O2S/c1-22(2,3)18(15-10-7-6-8-11-15)24-20-19(25-30(29)26-20)23-17-13-9-12-16(14-17)21(28)27(4)5/h6-14,18H,1-5H3,(H,23,25)(H,24,26)
InChIKeyDVGDAUVOWDQYTM-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.27
Rot. Bonds5

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

3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 173479441) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID173479441
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\C(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C22H27N5O2S/c1-22(2,3)18(15-10-7-6-8-11-15)24-20-19(25-30(29)26-20)23-17-13-9-12-16(14-17)21(28)27(4)5/h6-14,18H,1-5H3,(H,23,25)(H,24,26)
InChIKeyDVGDAUVOWDQYTM-UHFFFAOYSA-N
XLogP4.27
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide
CID 173490683
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
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CID 59675614
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
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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
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CID 58512347
3-[[2-(N-ethylanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 37257112
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-dimethyl-1-phenylpropyl)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-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide (CID 173479441) is 3-[[4-(2,2-dimethyl-1-phenylpropyl)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-phenylpropyl)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-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\C(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is DVGDAUVOWDQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-22(2,3)18(15-10-7-6-8-11-15)24-20-19(25-30(29)26-20)23-17-13-9-12-16(14-17)21(28)27(4)5/h6-14,18H,1-5H3,(H,23,25)(H,24,26).
What are the key properties of 3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide?
3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 425.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 173479441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).