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

C11H17N3O2S2 — CID 63856077

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H17N3O2S2/c1-9(2)5-7-18(15,16)14-11-13-8-10(17-11)4-3-6-12/h8-9H,5-7,12H2,1-2H3,(H,13,14)
InChIKeyADNNULJTTSHRJO-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.24
Rot. Bonds5

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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide (PubChem CID 63856077) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
PubChem CID63856077
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ncc(C#CCN)s1
InChIInChI=1S/C11H17N3O2S2/c1-9(2)5-7-18(15,16)14-11-13-8-10(17-11)4-3-6-12/h8-9H,5-7,12H2,1-2H3,(H,13,14)
InChIKeyADNNULJTTSHRJO-UHFFFAOYSA-N
XLogP1.24
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)-1,3-thiazol-2-amine
CID 114812032
5-(3-aminoprop-1-ynyl)-2-(diethylsulfamoylamino)-1,3-thiazole
CID 60815113
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
CID 60813569
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 60803559
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]cyclopentanesulfonamide
CID 105361539
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 62063011
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]morpholine-4-sulfonamide
CID 60814950
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylbutane-1-sulfonamide
CID 63856620
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
CID 60812944
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-cyanopyridine-3-sulfonamide
CID 106598860
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
CID 82766363
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 60803723

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide (CID 63856077) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ncc(C#CCN)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide?
The InChIKey is ADNNULJTTSHRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-9(2)5-7-18(15,16)14-11-13-8-10(17-11)4-3-6-12/h8-9H,5-7,12H2,1-2H3,(H,13,14).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide has a molecular weight of 287.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 63856077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).