1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone

C20H19N5OS — CID 17411065

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N5OS/c26-19(13-25-17-7-3-1-5-15(17)22-23-25)24-11-9-14(10-12-24)20-21-16-6-2-4-8-18(16)27-20/h1-8,14H,9-13H2
InChIKeyCRRBADRVZFCAHV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.45
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone (PubChem CID 17411065) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
PubChem CID17411065
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N5OS/c26-19(13-25-17-7-3-1-5-15(17)22-23-25)24-11-9-14(10-12-24)20-21-16-6-2-4-8-18(16)27-20/h1-8,14H,9-13H2
InChIKeyCRRBADRVZFCAHV-UHFFFAOYSA-N
XLogP3.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
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]-3-(2-fluorophenyl)propan-1-one
CID 9429148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 46488813
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 27782474
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9152782
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9152719
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17463367

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone (CID 17411065) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone is O=C(Cn1nnc2ccccc21)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The InChIKey is CRRBADRVZFCAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c26-19(13-25-17-7-3-1-5-15(17)22-23-25)24-11-9-14(10-12-24)20-21-16-6-2-4-8-18(16)27-20/h1-8,14H,9-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone has a molecular weight of 377.47 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone is sourced from PubChem (CID 17411065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).