2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine

C22H25N3O3S2 — CID 71011048

IUPAC2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-30(26,27)25-14-16-12-18(16)20(25)13-23-10-9-15-5-4-6-17(11-15)28-22-24-19-7-2-3-8-21(19)29-22/h2-8,11,16,18,20,23H,9-10,12-14H2,1H3
InChIKeyTWFMMXFAFZRGJW-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.50
Rot. Bonds8

About 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine

2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine (PubChem CID 71011048) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine
PubChem CID71011048
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-30(26,27)25-14-16-12-18(16)20(25)13-23-10-9-15-5-4-6-17(11-15)28-22-24-19-7-2-3-8-21(19)29-22/h2-8,11,16,18,20,23H,9-10,12-14H2,1H3
InChIKeyTWFMMXFAFZRGJW-UHFFFAOYSA-N
XLogP3.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.50
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

2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71011031
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575189
(1S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67206272
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575136
1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 71011069
N-[(5R)-8-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methanesulfonamide
CID 58488140
4-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylbutan-2-amine
CID 154645733
2-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde;1,1,1-trifluoropropane
CID 143800734
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
CID 67207416
trifluoromethylsulfonyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]cyclohexane-1-carboxylate
CID 87347723
2-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]-1,3-benzothiazole
CID 142996899
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine (CID 71011048) is 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine is CS(=O)(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine?
The InChIKey is TWFMMXFAFZRGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-30(26,27)25-14-16-12-18(16)20(25)13-23-10-9-15-5-4-6-17(11-15)28-22-24-19-7-2-3-8-21(19)29-22/h2-8,11,16,18,20,23H,9-10,12-14H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine?
2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine has a molecular weight of 443.59 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine is sourced from PubChem (CID 71011048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).