5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one

C17H21N3O2S — CID 99802995

IUPAC5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one
SMILESCc1ccc2nc(CSCC(=O)N3CC(=O)CC3(C)C)cn2c1
InChIInChI=1S/C17H21N3O2S/c1-12-4-5-15-18-13(8-19(15)7-12)10-23-11-16(22)20-9-14(21)6-17(20,2)3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyQCUFJZVALAXNGW-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.46
Rot. Bonds4

About 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one

5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one (PubChem CID 99802995) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one
PubChem CID99802995
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one
SMILESCc1ccc2nc(CSCC(=O)N3CC(=O)CC3(C)C)cn2c1
InChIInChI=1S/C17H21N3O2S/c1-12-4-5-15-18-13(8-19(15)7-12)10-23-11-16(22)20-9-14(21)6-17(20,2)3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyQCUFJZVALAXNGW-UHFFFAOYSA-N
XLogP2.46
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one (CID 99802995) is 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one is Cc1ccc2nc(CSCC(=O)N3CC(=O)CC3(C)C)cn2c1.
What is the InChIKey of 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one?
The InChIKey is QCUFJZVALAXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-4-5-15-18-13(8-19(15)7-12)10-23-11-16(22)20-9-14(21)6-17(20,2)3/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one?
5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one has a molecular weight of 331.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidin-3-one is sourced from PubChem (CID 99802995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).