[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone

C16H21ClN2OS — CID 110854479

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2OS/c17-13-4-3-5-14(12-13)18-7-9-19(10-8-18)16(20)15-6-1-2-11-21-15/h3-5,12,15H,1-2,6-11H2
InChIKeyWLRCXSHBXVOQOT-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.27
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone (PubChem CID 110854479) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone
PubChem CID110854479
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone
SMILESO=C(C1CCCCS1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2OS/c17-13-4-3-5-14(12-13)18-7-9-19(10-8-18)16(20)15-6-1-2-11-21-15/h3-5,12,15H,1-2,6-11H2
InChIKeyWLRCXSHBXVOQOT-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 134059602
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144515
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
CID 119129133
(4-aminocyclopent-2-en-1-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 79191829
[1-(2-chlorobenzoyl)piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17223304
[4-(3-chlorophenyl)piperazin-1-yl]-[(4S)-1,3-thiazolidin-4-yl]methanone;dihydrochloride
CID 86814012

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone (CID 110854479) is [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone is O=C(C1CCCCS1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone?
The InChIKey is WLRCXSHBXVOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c17-13-4-3-5-14(12-13)18-7-9-19(10-8-18)16(20)15-6-1-2-11-21-15/h3-5,12,15H,1-2,6-11H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone has a molecular weight of 324.88 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone is sourced from PubChem (CID 110854479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).