1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

C26H28N4O2S — CID 39967713

IUPAC1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C(Cc1csc(N2CCCC2=O)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2S/c31-23-12-7-13-30(23)26-27-22(19-33-26)18-24(32)28-14-16-29(17-15-28)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,25H,7,12-18H2
InChIKeyDMKIIKIUZXTDDP-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 39967713) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID39967713
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C(Cc1csc(N2CCCC2=O)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N4O2S/c31-23-12-7-13-30(23)26-27-22(19-33-26)18-24(32)28-14-16-29(17-15-28)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,25H,7,12-18H2
InChIKeyDMKIIKIUZXTDDP-UHFFFAOYSA-N
XLogP3.75
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 39967713) is 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is DMKIIKIUZXTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c31-23-12-7-13-30(23)26-27-22(19-33-26)18-24(32)28-14-16-29(17-15-28)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,25H,7,12-18H2.
What are the key properties of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 460.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 39967713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).