1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C23H24ClN3O3S — CID 71011069

IUPAC1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2CC2C1CNCCOc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-14(28)27-13-15-10-19(15)21(27)12-25-8-9-29-17-3-5-18(6-4-17)30-23-26-20-11-16(24)2-7-22(20)31-23/h2-7,11,15,19,21,25H,8-10,12-13H2,1H3
InChIKeyBHTFMRRBBYXVTN-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.58
Rot. Bonds8

About 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 71011069) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID71011069
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1CC2CC2C1CNCCOc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-14(28)27-13-15-10-19(15)21(27)12-25-8-9-29-17-3-5-18(6-4-17)30-23-26-20-11-16(24)2-7-22(20)31-23/h2-7,11,15,19,21,25H,8-10,12-13H2,1H3
InChIKeyBHTFMRRBBYXVTN-UHFFFAOYSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.58
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

1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67206995
2-[[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71011031
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
CID 67207416
4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]aniline
CID 21298104
2-[3-(1,3-benzothiazol-2-yloxy)phenyl]-N-[(3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl)methyl]ethanamine
CID 71011048
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N,N-dimethylethanamine
CID 69148258
[3-chloro-5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]carbamic acid
CID 18511544
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119698367
3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
CID 67303096
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
2-[2-[4-([1,3]thiazolo[4,5-c]pyridin-2-yloxy)phenoxy]ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 58325820

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 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) is 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1CC2CC2C1CNCCOc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is BHTFMRRBBYXVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-14(28)27-13-15-10-19(15)21(27)12-25-8-9-29-17-3-5-18(6-4-17)30-23-26-20-11-16(24)2-7-22(20)31-23/h2-7,11,15,19,21,25H,8-10,12-13H2,1H3.
What are the key properties of 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 457.98 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 71011069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).