[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone

C22H17Cl2N3OS — CID 55822610

IUPAC[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H17Cl2N3OS/c23-16-3-5-19-18(12-16)26-21(29-19)13-7-9-27(10-8-13)22(28)15-1-4-17-14(11-15)2-6-20(24)25-17/h1-6,11-13H,7-10H2
InChIKeyFTZHJKIDZBAEAO-UHFFFAOYSA-N
MW442.37 g/mol
LogP6.17
Rot. Bonds2

About [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone

[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone (PubChem CID 55822610) has the molecular formula C22H17Cl2N3OS and a molecular weight of 442.37 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
PubChem CID55822610
Molecular FormulaC22H17Cl2N3OS
Molecular Weight442.37 g/mol
Exact Mass441.05
IUPAC Name[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H17Cl2N3OS/c23-16-3-5-19-18(12-16)26-21(29-19)13-7-9-27(10-8-13)22(28)15-1-4-17-14(11-15)2-6-20(24)25-17/h1-6,11-13H,7-10H2
InChIKeyFTZHJKIDZBAEAO-UHFFFAOYSA-N
XLogP6.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone (CID 55822610) is [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone is O=C(c1ccc2nc(Cl)ccc2c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The InChIKey is FTZHJKIDZBAEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS/c23-16-3-5-19-18(12-16)26-21(29-19)13-7-9-27(10-8-13)22(28)15-1-4-17-14(11-15)2-6-20(24)25-17/h1-6,11-13H,7-10H2.
What are the key properties of [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone?
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone has a molecular weight of 442.37 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone is sourced from PubChem (CID 55822610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).