2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

C15H20ClN3O3S2 — CID 25498955

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H20ClN3O3S2/c16-13-2-1-4-17-15(13)23-10-14(20)19-7-5-18(6-8-19)12-3-9-24(21,22)11-12/h1-2,4,12H,3,5-11H2/t12-/m0/s1
InChIKeyQWIZYEXULSZZOF-LBPRGKRZSA-N
MW389.93 g/mol
LogP1.16
Rot. Bonds4

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 25498955) has the molecular formula C15H20ClN3O3S2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
PubChem CID25498955
Molecular FormulaC15H20ClN3O3S2
Molecular Weight389.93 g/mol
Exact Mass389.06
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H20ClN3O3S2/c16-13-2-1-4-17-15(13)23-10-14(20)19-7-5-18(6-8-19)12-3-9-24(21,22)11-12/h1-2,4,12H,3,5-11H2/t12-/m0/s1
InChIKeyQWIZYEXULSZZOF-LBPRGKRZSA-N
XLogP1.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18277998
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648248
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 31502049
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43032908
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (CID 25498955) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is O=C(CSc1ncccc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QWIZYEXULSZZOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O3S2/c16-13-2-1-4-17-15(13)23-10-14(20)19-7-5-18(6-8-19)12-3-9-24(21,22)11-12/h1-2,4,12H,3,5-11H2/t12-/m0/s1.
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 389.93 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25498955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).