2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole

C20H18ClN3OS2 — CID 16857573

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C20H18ClN3OS2/c1-25-15-7-6-13(21)18-17(15)23-20(27-18)24-10-8-12(9-11-24)19-22-14-4-2-3-5-16(14)26-19/h2-7,12H,8-11H2,1H3
InChIKeyRIWKZWFROJGMMQ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.95
Rot. Bonds3

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole (PubChem CID 16857573) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole
PubChem CID16857573
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12
InChIInChI=1S/C20H18ClN3OS2/c1-25-15-7-6-13(21)18-17(15)23-20(27-18)24-10-8-12(9-11-24)19-22-14-4-2-3-5-16(14)26-19/h2-7,12H,8-11H2,1H3
InChIKeyRIWKZWFROJGMMQ-UHFFFAOYSA-N
XLogP5.95
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole
CID 16857565
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-5-cyclopropyl-1,3,4-oxadiazole
CID 163345039
2-[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893515
4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)morpholine;hydrochloride
CID 16849828
7-chloro-4-methoxy-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941569
4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941721
7-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxy-1,3-benzothiazole
CID 121081782
2-cyclopropyl-4-methoxy-1,3-benzothiazole
CID 18356996
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 121083673
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
2-[1-(7-fluoro-6-methoxyquinazolin-4-yl)piperidin-4-yl]-1,3-benzothiazole
CID 133475540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole (CID 16857573) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole is COc1ccc(Cl)c2sc(N3CCC(c4nc5ccccc5s4)CC3)nc12.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole?
The InChIKey is RIWKZWFROJGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-25-15-7-6-13(21)18-17(15)23-20(27-18)24-10-8-12(9-11-24)19-22-14-4-2-3-5-16(14)26-19/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole has a molecular weight of 415.97 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-7-chloro-4-methoxy-1,3-benzothiazole is sourced from PubChem (CID 16857573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).