1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

C22H19ClN4OS2 — CID 55455860

IUPAC1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H19ClN4OS2/c23-15-4-5-19-18(11-15)26-21(30-19)14-6-9-27(10-7-14)20(28)12-16-13-29-22(25-16)17-3-1-2-8-24-17/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyHCNDHHOVDOHZID-UHFFFAOYSA-N
MW455.01 g/mol
LogP5.42
Rot. Bonds4

About 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone

1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 55455860) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID55455860
Molecular FormulaC22H19ClN4OS2
Molecular Weight455.01 g/mol
Exact Mass454.07
IUPAC Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H19ClN4OS2/c23-15-4-5-19-18(11-15)26-21(30-19)14-6-9-27(10-7-14)20(28)12-16-13-29-22(25-16)17-3-1-2-8-24-17/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyHCNDHHOVDOHZID-UHFFFAOYSA-N
XLogP5.42
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
CID 56584620
1-morpholin-4-yl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 33236750
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 41419981
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623276
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 122141584
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 41419993
3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 55455932
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 27049046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone (CID 55455860) is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccccn2)n1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is HCNDHHOVDOHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c23-15-4-5-19-18(11-15)26-21(30-19)14-6-9-27(10-7-14)20(28)12-16-13-29-22(25-16)17-3-1-2-8-24-17/h1-5,8,11,13-14H,6-7,9-10,12H2.
What are the key properties of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 455.01 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 55455860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).