2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C22H24N4O2S — CID 71011031

IUPAC2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H24N4O2S/c23-21(27)26-13-15-11-17(15)19(26)12-24-9-8-14-4-3-5-16(10-14)28-22-25-18-6-1-2-7-20(18)29-22/h1-7,10,15,17,19,24H,8-9,11-13H2,(H2,23,27)
InChIKeyOPLSDDIESFHHHU-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.62
Rot. Bonds7

About 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71011031) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71011031
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H24N4O2S/c23-21(27)26-13-15-11-17(15)19(26)12-24-9-8-14-4-3-5-16(10-14)28-22-25-18-6-1-2-7-20(18)29-22/h1-7,10,15,17,19,24H,8-9,11-13H2,(H2,23,27)
InChIKeyOPLSDDIESFHHHU-UHFFFAOYSA-N
XLogP3.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.62
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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Related Compounds

2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine
CID 71011048
(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
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575866
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71011031) is 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)N1CC2CC2C1CNCCc1cccc(Oc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OPLSDDIESFHHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c23-21(27)26-13-15-11-17(15)19(26)12-24-9-8-14-4-3-5-16(10-14)28-22-25-18-6-1-2-7-20(18)29-22/h1-7,10,15,17,19,24H,8-9,11-13H2,(H2,23,27).
What are the key properties of 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?
2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71011031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).