1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C18H27N3O3S — CID 87054807

IUPAC1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C)s3)CC2)C1=O
InChIInChI=1S/C18H27N3O3S/c1-14-4-5-16(25-14)18(23)20-8-3-7-19(10-11-20)15-6-9-21(17(15)22)12-13-24-2/h4-5,15H,3,6-13H2,1-2H3
InChIKeyAJGVJJGNQXYAKQ-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.45
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 87054807) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID87054807
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C)s3)CC2)C1=O
InChIInChI=1S/C18H27N3O3S/c1-14-4-5-16(25-14)18(23)20-8-3-7-19(10-11-20)15-6-9-21(17(15)22)12-13-24-2/h4-5,15H,3,6-13H2,1-2H3
InChIKeyAJGVJJGNQXYAKQ-UHFFFAOYSA-N
XLogP1.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 87054807) is 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccc(C)s3)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is AJGVJJGNQXYAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14-4-5-16(25-14)18(23)20-8-3-7-19(10-11-20)15-6-9-21(17(15)22)12-13-24-2/h4-5,15H,3,6-13H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 365.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 87054807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).