(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone

C15H22N2O3S2 — CID 118016881

IUPAC(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C2CNCCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C15H22N2O3S2/c1-11-2-3-14(21-11)13-10-16-6-7-17(13)15(18)12-4-8-22(19,20)9-5-12/h2-3,12-13,16H,4-10H2,1H3
InChIKeyPBVQBCTWILBTLJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.35
Rot. Bonds2

About (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone (PubChem CID 118016881) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone
PubChem CID118016881
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(C2CNCCN2C(=O)C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C15H22N2O3S2/c1-11-2-3-14(21-11)13-10-16-6-7-17(13)15(18)12-4-8-22(19,20)9-5-12/h2-3,12-13,16H,4-10H2,1H3
InChIKeyPBVQBCTWILBTLJ-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)piperazin-1-yl]methanone
CID 118016919
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
[2-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 120802900
1-ethyl-2-(5-methylthiophen-2-yl)piperazine
CID 82673248
cyclopentyl-[(2S)-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-3-yl]methanone
CID 7237681
[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
CID 120741561
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
4-(5-methylthiophen-2-yl)piperidine-3-carboxylic acid
CID 118691435
[2-(2-chlorophenyl)piperazin-1-yl]-cyclopentylmethanone
CID 120739912
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 120741621
[2-(2-methoxyphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120733424

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone (CID 118016881) is (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone is Cc1ccc(C2CNCCN2C(=O)C2CCS(=O)(=O)CC2)s1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone?
The InChIKey is PBVQBCTWILBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-11-2-3-14(21-11)13-10-16-6-7-17(13)15(18)12-4-8-22(19,20)9-5-12/h2-3,12-13,16H,4-10H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone has a molecular weight of 342.49 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118016881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).