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

C22H30N4O3S2 — CID 45354933

IUPAC1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H30N4O3S2/c27-21(15-24-9-11-25(12-10-24)18-7-13-31(28,29)16-18)26-8-3-4-17(14-26)22-23-19-5-1-2-6-20(19)30-22/h1-2,5-6,17-18H,3-4,7-16H2
InChIKeyKZJOIRBDDBINLR-UHFFFAOYSA-N
MW462.64 g/mol
LogP1.81
Rot. Bonds4

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

1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 45354933) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID45354933
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)N1CCCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H30N4O3S2/c27-21(15-24-9-11-25(12-10-24)18-7-13-31(28,29)16-18)26-8-3-4-17(14-26)22-23-19-5-1-2-6-20(19)30-22/h1-2,5-6,17-18H,3-4,7-16H2
InChIKeyKZJOIRBDDBINLR-UHFFFAOYSA-N
XLogP1.81
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
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
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8616526
N-(1,3-benzothiazol-2-ylmethyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-methylacetamide
CID 30739022
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31429971
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 45354933) is 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is O=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)N1CCCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is KZJOIRBDDBINLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c27-21(15-24-9-11-25(12-10-24)18-7-13-31(28,29)16-18)26-8-3-4-17(14-26)22-23-19-5-1-2-6-20(19)30-22/h1-2,5-6,17-18H,3-4,7-16H2.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 462.64 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 45354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).