5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C21H28N4O3S — CID 126463814

IUPAC5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCN(C(=O)CCC3(Cc4ccco4)CCC(=O)N3)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-16-22-17(15-29-16)14-24-8-10-25(11-9-24)20(27)5-7-21(6-4-19(26)23-21)13-18-3-2-12-28-18/h2-3,12,15H,4-11,13-14H2,1H3,(H,23,26)
InChIKeyOIKLMRFRQLBAEO-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.36
Rot. Bonds7

About 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 126463814) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID126463814
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCN(C(=O)CCC3(Cc4ccco4)CCC(=O)N3)CC2)cs1
InChIInChI=1S/C21H28N4O3S/c1-16-22-17(15-29-16)14-24-8-10-25(11-9-24)20(27)5-7-21(6-4-19(26)23-21)13-18-3-2-12-28-18/h2-3,12,15H,4-11,13-14H2,1H3,(H,23,26)
InChIKeyOIKLMRFRQLBAEO-UHFFFAOYSA-N
XLogP2.36
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 126463814) is 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is Cc1nc(CN2CCN(C(=O)CCC3(Cc4ccco4)CCC(=O)N3)CC2)cs1.
What is the InChIKey of 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is OIKLMRFRQLBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16-22-17(15-29-16)14-24-8-10-25(11-9-24)20(27)5-7-21(6-4-19(26)23-21)13-18-3-2-12-28-18/h2-3,12,15H,4-11,13-14H2,1H3,(H,23,26).
What are the key properties of 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 416.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-5-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 126463814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).