(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone

C20H24N2O3S2 — CID 118013368

IUPAC(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C20H24N2O3S2/c23-20(16-8-13-27(24,25)14-9-16)22-11-10-21(17-5-2-1-3-6-17)15-18(22)19-7-4-12-26-19/h1-7,12,16,18H,8-11,13-15H2
InChIKeyATZFTTMGAVDZKL-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.96
Rot. Bonds3

About (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone

(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone (PubChem CID 118013368) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone
PubChem CID118013368
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1c1cccs1
InChIInChI=1S/C20H24N2O3S2/c23-20(16-8-13-27(24,25)14-9-16)22-11-10-21(17-5-2-1-3-6-17)15-18(22)19-7-4-12-26-19/h1-7,12,16,18H,8-11,13-15H2
InChIKeyATZFTTMGAVDZKL-UHFFFAOYSA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone (CID 118013368) is (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1c1cccs1.
What is the InChIKey of (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone?
The InChIKey is ATZFTTMGAVDZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c23-20(16-8-13-27(24,25)14-9-16)22-11-10-21(17-5-2-1-3-6-17)15-18(22)19-7-4-12-26-19/h1-7,12,16,18H,8-11,13-15H2.
What are the key properties of (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone?
(1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone has a molecular weight of 404.56 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-(4-phenyl-2-thiophen-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118013368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).