[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

C22H23BrN2O3S — CID 42883710

IUPAC[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H23BrN2O3S/c1-3-28-20-16(23)11-15(12-18(20)27-2)22(26)25-10-6-7-14(13-25)21-24-17-8-4-5-9-19(17)29-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3
InChIKeyXCELEYMYISFLNQ-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.49
Rot. Bonds5

About [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (PubChem CID 42883710) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
PubChem CID42883710
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1OC
InChIInChI=1S/C22H23BrN2O3S/c1-3-28-20-16(23)11-15(12-18(20)27-2)22(26)25-10-6-7-14(13-25)21-24-17-8-4-5-9-19(17)29-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3
InChIKeyXCELEYMYISFLNQ-UHFFFAOYSA-N
XLogP5.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9234332
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 25494007
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (CID 42883710) is [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is CCOc1c(Br)cc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cc1OC.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The InChIKey is XCELEYMYISFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-3-28-20-16(23)11-15(12-18(20)27-2)22(26)25-10-6-7-14(13-25)21-24-17-8-4-5-9-19(17)29-21/h4-5,8-9,11-12,14H,3,6-7,10,13H2,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone has a molecular weight of 475.41 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 42883710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).