[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

C23H26N2O2S — CID 21007836

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N2O2S/c1-16(2)15-27-19-7-5-6-18(14-19)23(26)25-12-10-17(11-13-25)22-24-20-8-3-4-9-21(20)28-22/h3-9,14,16-17H,10-13,15H2,1-2H3
InChIKeyTWOVWSMRFYYYRY-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.35
Rot. Bonds5

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (PubChem CID 21007836) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
PubChem CID21007836
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N2O2S/c1-16(2)15-27-19-7-5-6-18(14-19)23(26)25-12-10-17(11-13-25)22-24-20-8-3-4-9-21(20)28-22/h3-9,14,16-17H,10-13,15H2,1-2H3
InChIKeyTWOVWSMRFYYYRY-UHFFFAOYSA-N
XLogP5.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17463367
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 52652087
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (CID 21007836) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is CC(C)COc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The InChIKey is TWOVWSMRFYYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16(2)15-27-19-7-5-6-18(14-19)23(26)25-12-10-17(11-13-25)22-24-20-8-3-4-9-21(20)28-22/h3-9,14,16-17H,10-13,15H2,1-2H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone has a molecular weight of 394.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 21007836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).