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

C11H12N4O3S2 — CID 60814951

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H12N4O3S2/c1-7-10(8(2)18-14-7)20(16,17)15-11-13-6-9(19-11)4-3-5-12/h6H,5,12H2,1-2H3,(H,13,15)
InChIKeyNUEQYYAVJJHDGG-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.86
Rot. Bonds3

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 60814951) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID60814951
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H12N4O3S2/c1-7-10(8(2)18-14-7)20(16,17)15-11-13-6-9(19-11)4-3-5-12/h6H,5,12H2,1-2H3,(H,13,15)
InChIKeyNUEQYYAVJJHDGG-UHFFFAOYSA-N
XLogP0.86
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.86
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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 60814951) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ncc(C#CCN)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is NUEQYYAVJJHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-7-10(8(2)18-14-7)20(16,17)15-11-13-6-9(19-11)4-3-5-12/h6H,5,12H2,1-2H3,(H,13,15).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 312.38 g/mol, XLogP of 0.86, 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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 60814951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).