1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one

C22H21N5O2S — CID 110214266

IUPAC1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C(=O)c2nc3ccccc3s2)CC1)n1nnc2ccccc21
InChIInChI=1S/C22H21N5O2S/c1-14(27-18-8-4-2-6-16(18)24-25-27)22(29)26-12-10-15(11-13-26)20(28)21-23-17-7-3-5-9-19(17)30-21/h2-9,14-15H,10-13H2,1H3
InChIKeyFHSJMZSHSXWOHL-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one

1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one (PubChem CID 110214266) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one
PubChem CID110214266
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C(=O)c2nc3ccccc3s2)CC1)n1nnc2ccccc21
InChIInChI=1S/C22H21N5O2S/c1-14(27-18-8-4-2-6-16(18)24-25-27)22(29)26-12-10-15(11-13-26)20(28)21-23-17-7-3-5-9-19(17)30-21/h2-9,14-15H,10-13H2,1H3
InChIKeyFHSJMZSHSXWOHL-UHFFFAOYSA-N
XLogP3.72
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one (CID 110214266) is 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one is CC(C(=O)N1CCC(C(=O)c2nc3ccccc3s2)CC1)n1nnc2ccccc21.
What is the InChIKey of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one?
The InChIKey is FHSJMZSHSXWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(27-18-8-4-2-6-16(18)24-25-27)22(29)26-12-10-15(11-13-26)20(28)21-23-17-7-3-5-9-19(17)30-21/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one?
1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one has a molecular weight of 419.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-(benzotriazol-1-yl)propan-1-one is sourced from PubChem (CID 110214266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).