N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide

C9H17N3O2S2 — CID 49464917

IUPACN-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1cscn1
InChIInChI=1S/C9H17N3O2S2/c1-2-16(13,14)12-5-3-4-10-6-9-7-15-8-11-9/h7-8,10,12H,2-6H2,1H3
InChIKeyDFPKHSVCOFBSPB-UHFFFAOYSA-N
MW263.39 g/mol
LogP0.56
Rot. Bonds8

About N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide

N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide (PubChem CID 49464917) has the molecular formula C9H17N3O2S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide
PubChem CID49464917
Molecular FormulaC9H17N3O2S2
Molecular Weight263.39 g/mol
Exact Mass263.08
IUPAC NameN-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1cscn1
InChIInChI=1S/C9H17N3O2S2/c1-2-16(13,14)12-5-3-4-10-6-9-7-15-8-11-9/h7-8,10,12H,2-6H2,1H3
InChIKeyDFPKHSVCOFBSPB-UHFFFAOYSA-N
XLogP0.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide (CID 49464917) is N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCNCc1cscn1.
What is the InChIKey of N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide?
The InChIKey is DFPKHSVCOFBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S2/c1-2-16(13,14)12-5-3-4-10-6-9-7-15-8-11-9/h7-8,10,12H,2-6H2,1H3.
What are the key properties of N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide?
N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide has a molecular weight of 263.39 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-thiazol-4-ylmethylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 49464917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).