4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide

C16H25N5O4S2 — CID 173366328

IUPAC4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide
SMILESCNS(=O)(=O)c1c(N)/c(=N/CCCOc2cccc(CN(C)C)c2)[nH][s+]1[O-]
InChIInChI=1S/C16H25N5O4S2/c1-18-27(23,24)16-14(17)15(20-26(16)22)19-8-5-9-25-13-7-4-6-12(10-13)11-21(2)3/h4,6-7,10,18H,5,8-9,11,17H2,1-3H3,(H,19,20)
InChIKeyNJRLBPXBCPESDE-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.66
Rot. Bonds9

About 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide

4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide (PubChem CID 173366328) has the molecular formula C16H25N5O4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide.

Molecular Properties

Compound Name4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide
PubChem CID173366328
Molecular FormulaC16H25N5O4S2
Molecular Weight415.54 g/mol
Exact Mass415.13
IUPAC Name4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide
SMILESCNS(=O)(=O)c1c(N)/c(=N/CCCOc2cccc(CN(C)C)c2)[nH][s+]1[O-]
InChIInChI=1S/C16H25N5O4S2/c1-18-27(23,24)16-14(17)15(20-26(16)22)19-8-5-9-25-13-7-4-6-12(10-13)11-21(2)3/h4,6-7,10,18H,5,8-9,11,17H2,1-3H3,(H,19,20)
InChIKeyNJRLBPXBCPESDE-UHFFFAOYSA-N
XLogP0.66
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide?
The IUPAC name of 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide (CID 173366328) is 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide.
What is the SMILES notation for 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide?
The canonical SMILES for 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide is CNS(=O)(=O)c1c(N)/c(=N/CCCOc2cccc(CN(C)C)c2)[nH][s+]1[O-].
What is the InChIKey of 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide?
The InChIKey is NJRLBPXBCPESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4S2/c1-18-27(23,24)16-14(17)15(20-26(16)22)19-8-5-9-25-13-7-4-6-12(10-13)11-21(2)3/h4,6-7,10,18H,5,8-9,11,17H2,1-3H3,(H,19,20).
What are the key properties of 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide?
4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide has a molecular weight of 415.54 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide is sourced from PubChem (CID 173366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).