[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C22H20N2O2S — CID 8751835

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-14-16-6-2-4-8-18(16)26-20(14)22(25)24-12-10-15(11-13-24)21-23-17-7-3-5-9-19(17)27-21/h2-9,15H,10-13H2,1H3
InChIKeyIVUVNUIJRQXZRB-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.37
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 8751835) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID8751835
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-14-16-6-2-4-8-18(16)26-20(14)22(25)24-12-10-15(11-13-24)21-23-17-7-3-5-9-19(17)27-21/h2-9,15H,10-13H2,1H3
InChIKeyIVUVNUIJRQXZRB-UHFFFAOYSA-N
XLogP5.37
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9291499
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 16676076
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110259313
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 8751835) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2ccccc12.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is IVUVNUIJRQXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-14-16-6-2-4-8-18(16)26-20(14)22(25)24-12-10-15(11-13-24)21-23-17-7-3-5-9-19(17)27-21/h2-9,15H,10-13H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 376.48 g/mol, XLogP of 5.37, 2 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-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 8751835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).