1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

C35H42N6O2S — CID 118454444

IUPAC1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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(-c4cccc(CN5CCC(N(C)C)CC5)n4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C35H42N6O2S/c1-24(2)34-37-38-35(44-34)25-12-14-30(15-13-25)43-32-21-26(10-11-27(32)22-41-18-6-9-33(41)42)31-8-5-7-28(36-31)23-40-19-16-29(17-20-40)39(3)4/h5,7-8,10-15,21,24,29H,6,9,16-20,22-23H2,1-4H3
InChIKeyVZFRLDACNSUXLS-UHFFFAOYSA-N
MW610.83 g/mol
LogP6.83
Rot. Bonds10

About 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454444) has the molecular formula C35H42N6O2S and a molecular weight of 610.83 g/mol. Its IUPAC name is 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
PubChem CID118454444
Molecular FormulaC35H42N6O2S
Molecular Weight610.83 g/mol
Exact Mass610.31
IUPAC Name1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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(-c4cccc(CN5CCC(N(C)C)CC5)n4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C35H42N6O2S/c1-24(2)34-37-38-35(44-34)25-12-14-30(15-13-25)43-32-21-26(10-11-27(32)22-41-18-6-9-33(41)42)31-8-5-7-28(36-31)23-40-19-16-29(17-20-40)39(3)4/h5,7-8,10-15,21,24,29H,6,9,16-20,22-23H2,1-4H3
InChIKeyVZFRLDACNSUXLS-UHFFFAOYSA-N
XLogP6.83
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 118454444) is 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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(-c4cccc(CN5CCC(N(C)C)CC5)n4)ccc3CN3CCCC3=O)cc2)s1.
What is the InChIKey of 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is VZFRLDACNSUXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O2S/c1-24(2)34-37-38-35(44-34)25-12-14-30(15-13-25)43-32-21-26(10-11-27(32)22-41-18-6-9-33(41)42)31-8-5-7-28(36-31)23-40-19-16-29(17-20-40)39(3)4/h5,7-8,10-15,21,24,29H,6,9,16-20,22-23H2,1-4H3.
What are the key properties of 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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 610.83 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-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 118454444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).