1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C21H27N5O2S — CID 22513642

IUPAC1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCN(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C21H27N5O2S/c1-24(20-22-23-21(29-20)26-11-5-8-18(26)27)15-19(28)25-12-9-17(10-13-25)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyVMCDLMZIPSBEEJ-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.58
Rot. Bonds6

About 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 22513642) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID22513642
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCN(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C21H27N5O2S/c1-24(20-22-23-21(29-20)26-11-5-8-18(26)27)15-19(28)25-12-9-17(10-13-25)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyVMCDLMZIPSBEEJ-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 22513642) is 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is CN(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nnc(N2CCCC2=O)s1.
What is the InChIKey of 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is VMCDLMZIPSBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-24(20-22-23-21(29-20)26-11-5-8-18(26)27)15-19(28)25-12-9-17(10-13-25)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3.
What are the key properties of 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 413.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-methylamino]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22513642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).