2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

C15H21N3O3S2 — CID 91767251

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)CC3C=CS(=O)(=O)C3)CC2)cs1
InChIInChI=1S/C15H21N3O3S2/c1-12-16-14(10-22-12)9-17-3-5-18(6-4-17)15(19)8-13-2-7-23(20,21)11-13/h2,7,10,13H,3-6,8-9,11H2,1H3
InChIKeyWXIJBJUOXQFDMJ-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.04
Rot. Bonds4

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 91767251) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID91767251
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)CC3C=CS(=O)(=O)C3)CC2)cs1
InChIInChI=1S/C15H21N3O3S2/c1-12-16-14(10-22-12)9-17-3-5-18(6-4-17)15(19)8-13-2-7-23(20,21)11-13/h2,7,10,13H,3-6,8-9,11H2,1H3
InChIKeyWXIJBJUOXQFDMJ-UHFFFAOYSA-N
XLogP1.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 91767251) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone is Cc1nc(CN2CCN(C(=O)CC3C=CS(=O)(=O)C3)CC2)cs1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WXIJBJUOXQFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-12-16-14(10-22-12)9-17-3-5-18(6-4-17)15(19)8-13-2-7-23(20,21)11-13/h2,7,10,13H,3-6,8-9,11H2,1H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 355.49 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91767251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).