4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one

C11H12ClN3O2S — CID 75414098

IUPAC4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2ncccc2Cl)CCN1
InChIInChI=1S/C11H12ClN3O2S/c12-8-2-1-3-14-11(8)18-7-10(17)15-5-4-13-9(16)6-15/h1-3H,4-7H2,(H,13,16)
InChIKeyDQNJCIPNMRVLKQ-UHFFFAOYSA-N
MW285.76 g/mol
LogP0.79
Rot. Bonds3

About 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one

4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one (PubChem CID 75414098) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one
PubChem CID75414098
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSc2ncccc2Cl)CCN1
InChIInChI=1S/C11H12ClN3O2S/c12-8-2-1-3-14-11(8)18-7-10(17)15-5-4-13-9(16)6-15/h1-3H,4-7H2,(H,13,16)
InChIKeyDQNJCIPNMRVLKQ-UHFFFAOYSA-N
XLogP0.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 977376
N-methyl-2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)acetamide
CID 5308434
N-(3-Chlorophenyl)-2-{2-oxo-1H,2H,3H-pyrido[2,3-B][1,4]thiazin-1-YL}acetamide
CID 20889981
1-[(6-Chloropyridin-3-yl)methyl]piperazine-2,3-dione
CID 71441372
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 1085916
1-(3-Chlorophenyl)-4-[(2-pyridinylthio)acetyl]piperazine
CID 2197758
1-[(6-Chloro-3-pyridinyl)methyl]-3-sulfanylidenepiperazin-2-one
CID 76330711
2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-[2-(2-oxopyrrolidin-1-yl)acetyl]acetamide
CID 2621003
N-(2-chlorophenyl)-2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-methylamino]acetamide
CID 2107692
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2504987
4-[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 3663657
N-(3-Chloro-4-fluorophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 592409

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one (CID 75414098) is 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one is O=C1CN(C(=O)CSc2ncccc2Cl)CCN1.
What is the InChIKey of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one?
The InChIKey is DQNJCIPNMRVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-8-2-1-3-14-11(8)18-7-10(17)15-5-4-13-9(16)6-15/h1-3H,4-7H2,(H,13,16).
What are the key properties of 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one?
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one has a molecular weight of 285.76 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 75414098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).