1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one

C24H28N2O3S — CID 9108584

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N2O3S/c1-2-28-20-9-4-5-10-21(20)29-17-7-12-23(27)26-15-13-18(14-16-26)24-25-19-8-3-6-11-22(19)30-24/h3-6,8-11,18H,2,7,12-17H2,1H3
InChIKeyADEREYFTALKIPL-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.26
Rot. Bonds8

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (PubChem CID 9108584) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
PubChem CID9108584
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H28N2O3S/c1-2-28-20-9-4-5-10-21(20)29-17-7-12-23(27)26-15-13-18(14-16-26)24-25-19-8-3-6-11-22(19)30-24/h3-6,8-11,18H,2,7,12-17H2,1H3
InChIKeyADEREYFTALKIPL-UHFFFAOYSA-N
XLogP5.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17398587
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (CID 9108584) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The InChIKey is ADEREYFTALKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-2-28-20-9-4-5-10-21(20)29-17-7-12-23(27)26-15-13-18(14-16-26)24-25-19-8-3-6-11-22(19)30-24/h3-6,8-11,18H,2,7,12-17H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one has a molecular weight of 424.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is sourced from PubChem (CID 9108584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).