[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate

C19H22N2O5S2 — CID 2564012

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESCC1CCN(C(=O)COC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)CC1
InChIInChI=1S/C19H22N2O5S2/c1-13-4-7-20(8-5-13)16(22)12-26-17(23)6-9-21-18(24)15(28-19(21)25)11-14-3-2-10-27-14/h2-3,10-11,13H,4-9,12H2,1H3/b15-11-
InChIKeyGNIKDTJQRCWRGP-PTNGSMBKSA-N
MW422.53 g/mol
LogP2.98
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2564012) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
PubChem CID2564012
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESCC1CCN(C(=O)COC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)CC1
InChIInChI=1S/C19H22N2O5S2/c1-13-4-7-20(8-5-13)16(22)12-26-17(23)6-9-21-18(24)15(28-19(21)25)11-14-3-2-10-27-14/h2-3,10-11,13H,4-9,12H2,1H3/b15-11-
InChIKeyGNIKDTJQRCWRGP-PTNGSMBKSA-N
XLogP2.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (CID 2564012) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is CC1CCN(C(=O)COC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is GNIKDTJQRCWRGP-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-13-4-7-20(8-5-13)16(22)12-26-17(23)6-9-21-18(24)15(28-19(21)25)11-14-3-2-10-27-14/h2-3,10-11,13H,4-9,12H2,1H3/b15-11-.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 422.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).