1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

C37H43N5O2S — CID 118454392

IUPAC1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4cc(C5CCN(C6CCCC6)CC5)ccn4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C37H43N5O2S/c1-25(2)36-39-40-37(45-36)27-11-13-32(14-12-27)44-34-23-29(9-10-30(34)24-42-19-5-8-35(42)43)33-22-28(15-18-38-33)26-16-20-41(21-17-26)31-6-3-4-7-31/h9-15,18,22-23,25-26,31H,3-8,16-17,19-21,24H2,1-2H3
InChIKeyXQBOPSFAHPQDMU-UHFFFAOYSA-N
MW621.85 g/mol
LogP8.43
Rot. Bonds9

About 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454392) has the molecular formula C37H43N5O2S and a molecular weight of 621.85 g/mol. Its IUPAC name is 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
PubChem CID118454392
Molecular FormulaC37H43N5O2S
Molecular Weight621.85 g/mol
Exact Mass621.31
IUPAC Name1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4cc(C5CCN(C6CCCC6)CC5)ccn4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C37H43N5O2S/c1-25(2)36-39-40-37(45-36)27-11-13-32(14-12-27)44-34-23-29(9-10-30(34)24-42-19-5-8-35(42)43)33-22-28(15-18-38-33)26-16-20-41(21-17-26)31-6-3-4-7-31/h9-15,18,22-23,25-26,31H,3-8,16-17,19-21,24H2,1-2H3
InChIKeyXQBOPSFAHPQDMU-UHFFFAOYSA-N
XLogP8.43
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.85
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 118454392) is 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is CC(C)c1nnc(-c2ccc(Oc3cc(-c4cc(C5CCN(C6CCCC6)CC5)ccn4)ccc3CN3CCCC3=O)cc2)s1.
What is the InChIKey of 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is XQBOPSFAHPQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2S/c1-25(2)36-39-40-37(45-36)27-11-13-32(14-12-27)44-34-23-29(9-10-30(34)24-42-19-5-8-35(42)43)33-22-28(15-18-38-33)26-16-20-41(21-17-26)31-6-3-4-7-31/h9-15,18,22-23,25-26,31H,3-8,16-17,19-21,24H2,1-2H3.
What are the key properties of 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 621.85 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).