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

C22H29ClN4O3S2 — CID 16576471

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H29ClN4O3S2/c23-17-1-2-20-19(13-17)24-22(31-20)16-3-6-25(7-4-16)14-21(28)27-10-8-26(9-11-27)18-5-12-32(29,30)15-18/h1-2,13,16,18H,3-12,14-15H2
InChIKeyRPWIDDHJVWBRMR-UHFFFAOYSA-N
MW497.09 g/mol
LogP2.46
Rot. Bonds4

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

2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 16576471) has the molecular formula C22H29ClN4O3S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID16576471
Molecular FormulaC22H29ClN4O3S2
Molecular Weight497.09 g/mol
Exact Mass496.14
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H29ClN4O3S2/c23-17-1-2-20-19(13-17)24-22(31-20)16-3-6-25(7-4-16)14-21(28)27-10-8-26(9-11-27)18-5-12-32(29,30)15-18/h1-2,13,16,18H,3-12,14-15H2
InChIKeyRPWIDDHJVWBRMR-UHFFFAOYSA-N
XLogP2.46
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.09
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 55773325
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
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41167070
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
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
1-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 45354861
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 17473917

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 16576471) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is O=C(CN1CCC(c2nc3cc(Cl)ccc3s2)CC1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is RPWIDDHJVWBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S2/c23-17-1-2-20-19(13-17)24-22(31-20)16-3-6-25(7-4-16)14-21(28)27-10-8-26(9-11-27)18-5-12-32(29,30)15-18/h1-2,13,16,18H,3-12,14-15H2.
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 497.09 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16576471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).