N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide

C11H13N5O2S2 — CID 62063011

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ncc(C#CCN)s2)cn1C
InChIInChI=1S/C11H13N5O2S2/c1-8-14-10(7-16(8)2)20(17,18)15-11-13-6-9(19-11)4-3-5-12/h6-7H,5,12H2,1-2H3,(H,13,15)
InChIKeyZHUBLQLVPUDUFY-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.30
Rot. Bonds3

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 62063011) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID62063011
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ncc(C#CCN)s2)cn1C
InChIInChI=1S/C11H13N5O2S2/c1-8-14-10(7-16(8)2)20(17,18)15-11-13-6-9(19-11)4-3-5-12/h6-7H,5,12H2,1-2H3,(H,13,15)
InChIKeyZHUBLQLVPUDUFY-UHFFFAOYSA-N
XLogP0.30
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 62063011) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2ncc(C#CCN)s2)cn1C.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is ZHUBLQLVPUDUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c1-8-14-10(7-16(8)2)20(17,18)15-11-13-6-9(19-11)4-3-5-12/h6-7H,5,12H2,1-2H3,(H,13,15).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 311.39 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 62063011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).