[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C20H23ClN2O3S2 — CID 118013348

IUPAC[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)CC1c1cccs1
InChIInChI=1S/C20H23ClN2O3S2/c21-16-3-5-17(6-4-16)22-9-10-23(18(14-22)19-2-1-11-27-19)20(24)15-7-12-28(25,26)13-8-15/h1-6,11,15,18H,7-10,12-14H2
InChIKeyNIESQQKYNXGNFU-UHFFFAOYSA-N
MW439.00 g/mol
LogP3.62
Rot. Bonds3

About [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013348) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013348
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC Name[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)CC1c1cccs1
InChIInChI=1S/C20H23ClN2O3S2/c21-16-3-5-17(6-4-16)22-9-10-23(18(14-22)19-2-1-11-27-19)20(24)15-7-12-28(25,26)13-8-15/h1-6,11,15,18H,7-10,12-14H2
InChIKeyNIESQQKYNXGNFU-UHFFFAOYSA-N
XLogP3.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013348) is [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)CC1c1cccs1.
What is the InChIKey of [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is NIESQQKYNXGNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c21-16-3-5-17(6-4-16)22-9-10-23(18(14-22)19-2-1-11-27-19)20(24)15-7-12-28(25,26)13-8-15/h1-6,11,15,18H,7-10,12-14H2.
What are the key properties of [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 439.00 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-thiophen-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).