N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide

C22H24F3N3O3S2 — CID 69145566

IUPACN-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)C1CC1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O3S2/c23-22(24,25)33(29,30)26-13-3-14-28(17-8-9-17)15-12-16-6-10-18(11-7-16)31-21-27-19-4-1-2-5-20(19)32-21/h1-2,4-7,10-11,17,26H,3,8-9,12-15H2
InChIKeyBFJADRMXCONTFJ-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.92
Rot. Bonds11

About N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 69145566) has the molecular formula C22H24F3N3O3S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID69145566
Molecular FormulaC22H24F3N3O3S2
Molecular Weight499.58 g/mol
Exact Mass499.12
IUPAC NameN-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)C1CC1)C(F)(F)F
InChIInChI=1S/C22H24F3N3O3S2/c23-22(24,25)33(29,30)26-13-3-14-28(17-8-9-17)15-12-16-6-10-18(11-7-16)31-21-27-19-4-1-2-5-20(19)32-21/h1-2,4-7,10-11,17,26H,3,8-9,12-15H2
InChIKeyBFJADRMXCONTFJ-UHFFFAOYSA-N
XLogP4.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
CID 91370123
trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
CID 87347723
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid
CID 151292372
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
CID 69148350
methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
CID 91500209
3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
CID 67303096
1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
CID 59989087
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide (CID 69145566) is N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)C1CC1)C(F)(F)F.
What is the InChIKey of N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is BFJADRMXCONTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S2/c23-22(24,25)33(29,30)26-13-3-14-28(17-8-9-17)15-12-16-6-10-18(11-7-16)31-21-27-19-4-1-2-5-20(19)32-21/h1-2,4-7,10-11,17,26H,3,8-9,12-15H2.
What are the key properties of N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 499.58 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 69145566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).