N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine

C14H20N4O2S2 — CID 126778149

IUPACN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
SMILESCCS(=O)(=O)N1CC(CNC(c2ncc[nH]2)c2cccs2)C1
InChIInChI=1S/C14H20N4O2S2/c1-2-22(19,20)18-9-11(10-18)8-17-13(12-4-3-7-21-12)14-15-5-6-16-14/h3-7,11,13,17H,2,8-10H2,1H3,(H,15,16)
InChIKeyGVCKPTVHIRHSSY-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.43
Rot. Bonds7

About N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine

N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine (PubChem CID 126778149) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
PubChem CID126778149
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC NameN-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine
SMILESCCS(=O)(=O)N1CC(CNC(c2ncc[nH]2)c2cccs2)C1
InChIInChI=1S/C14H20N4O2S2/c1-2-22(19,20)18-9-11(10-18)8-17-13(12-4-3-7-21-12)14-15-5-6-16-14/h3-7,11,13,17H,2,8-10H2,1H3,(H,15,16)
InChIKeyGVCKPTVHIRHSSY-UHFFFAOYSA-N
XLogP1.43
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine (CID 126778149) is N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine is CCS(=O)(=O)N1CC(CNC(c2ncc[nH]2)c2cccs2)C1.
What is the InChIKey of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
The InChIKey is GVCKPTVHIRHSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-2-22(19,20)18-9-11(10-18)8-17-13(12-4-3-7-21-12)14-15-5-6-16-14/h3-7,11,13,17H,2,8-10H2,1H3,(H,15,16).
What are the key properties of N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine?
N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine has a molecular weight of 340.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylsulfonylazetidin-3-yl)methyl]-1-(1H-imidazol-2-yl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 126778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).