6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C25H27N3O4S — CID 45159359

IUPAC6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc(C)s3)C2)c1
InChIInChI=1S/C25H27N3O4S/c1-18-9-10-23(33-18)25(30)28-15-22(32-17-19-6-5-8-21(12-19)31-2)14-27(24(29)16-28)13-20-7-3-4-11-26-20/h3-12,22H,13-17H2,1-2H3
InChIKeyBKHQHDSCUYAGDR-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.53
Rot. Bonds7

About 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 45159359) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID45159359
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESCOc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc(C)s3)C2)c1
InChIInChI=1S/C25H27N3O4S/c1-18-9-10-23(33-18)25(30)28-15-22(32-17-19-6-5-8-21(12-19)31-2)14-27(24(29)16-28)13-20-7-3-4-11-26-20/h3-12,22H,13-17H2,1-2H3
InChIKeyBKHQHDSCUYAGDR-UHFFFAOYSA-N
XLogP3.53
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-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 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 45159359) is 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is COc1cccc(COC2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc(C)s3)C2)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is BKHQHDSCUYAGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-18-9-10-23(33-18)25(30)28-15-22(32-17-19-6-5-8-21(12-19)31-2)14-27(24(29)16-28)13-20-7-3-4-11-26-20/h3-12,22H,13-17H2,1-2H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 465.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-4-(5-methylthiophene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).