(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone

C21H26N2O4S2 — CID 118013361

IUPAC(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccs3)C2)c1
InChIInChI=1S/C21H26N2O4S2/c1-27-18-5-2-4-17(14-18)22-9-10-23(19(15-22)20-6-3-11-28-20)21(24)16-7-12-29(25,26)13-8-16/h2-6,11,14,16,19H,7-10,12-13,15H2,1H3
InChIKeyHBUQZZMAFNAKMR-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.97
Rot. Bonds4

About (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone (PubChem CID 118013361) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone
PubChem CID118013361
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccs3)C2)c1
InChIInChI=1S/C21H26N2O4S2/c1-27-18-5-2-4-17(14-18)22-9-10-23(19(15-22)20-6-3-11-28-20)21(24)16-7-12-29(25,26)13-8-16/h2-6,11,14,16,19H,7-10,12-13,15H2,1H3
InChIKeyHBUQZZMAFNAKMR-UHFFFAOYSA-N
XLogP2.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone (CID 118013361) is (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3cccs3)C2)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone?
The InChIKey is HBUQZZMAFNAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-27-18-5-2-4-17(14-18)22-9-10-23(19(15-22)20-6-3-11-28-20)21(24)16-7-12-29(25,26)13-8-16/h2-6,11,14,16,19H,7-10,12-13,15H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[4-(3-methoxyphenyl)-2-thiophen-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 118013361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).