[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone

C20H21Cl2N3O2S — CID 124863521

IUPAC[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H21Cl2N3O2S/c21-16-4-1-5-17(18(16)22)24-8-10-25(11-9-24)20(26)15-3-2-7-23-19(15)27-14-6-12-28-13-14/h1-5,7,14H,6,8-13H2/t14-/m0/s1
InChIKeySNEIGPYQXAIYFG-AWEZNQCLSA-N
MW438.38 g/mol
LogP4.24
Rot. Bonds4

About [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone

[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone (PubChem CID 124863521) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
PubChem CID124863521
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
SMILESO=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H21Cl2N3O2S/c21-16-4-1-5-17(18(16)22)24-8-10-25(11-9-24)20(26)15-3-2-7-23-19(15)27-14-6-12-28-13-14/h1-5,7,14H,6,8-13H2/t14-/m0/s1
InChIKeySNEIGPYQXAIYFG-AWEZNQCLSA-N
XLogP4.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone with MolForge

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Related Compounds

[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124761133
2-[(3R)-thiolan-3-yl]oxypyridine-3-carboxylic acid
CID 124680761
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(thiolan-3-yloxy)-3-pyridinyl]methanone
CID 117054398
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone
CID 124862248
1'-[2-(thiolan-3-yloxy)pyridine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 91815770
1-[2-(thian-4-yloxy)-3-pyridinyl]ethanone
CID 71216687
[4-(2-chlorophenyl)piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 70315409
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
N-prop-2-ynyl-2-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815769
[4-(2,3-dichlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113080481
[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 71798834
N-(3-hydroxypropyl)-2-[(3S)-thiolan-3-yl]oxypyridine-3-carboxamide
CID 124864290

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The IUPAC name of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone (CID 124863521) is [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone.
What is the SMILES notation for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The canonical SMILES for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone is O=C(c1cccnc1O[C@H]1CCSC1)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
The InChIKey is SNEIGPYQXAIYFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c21-16-4-1-5-17(18(16)22)24-8-10-25(11-9-24)20(26)15-3-2-7-23-19(15)27-14-6-12-28-13-14/h1-5,7,14H,6,8-13H2/t14-/m0/s1.
What are the key properties of [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone?
[4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone has a molecular weight of 438.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)piperazin-1-yl]-[2-[(3S)-thiolan-3-yl]oxy-3-pyridinyl]methanone is sourced from PubChem (CID 124863521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).