3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one

C22H29N3O3S — CID 71709357

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCSCC2)c(O)c1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c26-21-19(15-25-10-12-29-13-11-25)17-28-22(27)20(21)16-24-8-6-23(7-9-24)14-18-4-2-1-3-5-18/h1-5,17,26H,6-16H2
InChIKeyIGUSWAFXDBQJTH-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.21
Rot. Bonds6

About 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one

3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one (PubChem CID 71709357) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one
PubChem CID71709357
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCSCC2)c(O)c1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3S/c26-21-19(15-25-10-12-29-13-11-25)17-28-22(27)20(21)16-24-8-6-23(7-9-24)14-18-4-2-1-3-5-18/h1-5,17,26H,6-16H2
InChIKeyIGUSWAFXDBQJTH-UHFFFAOYSA-N
XLogP2.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one (CID 71709357) is 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one is O=c1occ(CN2CCSCC2)c(O)c1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one?
The InChIKey is IGUSWAFXDBQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c26-21-19(15-25-10-12-29-13-11-25)17-28-22(27)20(21)16-24-8-6-23(7-9-24)14-18-4-2-1-3-5-18/h1-5,17,26H,6-16H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one?
3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one has a molecular weight of 415.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-5-(thiomorpholin-4-ylmethyl)pyran-2-one is sourced from PubChem (CID 71709357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).