[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone

C21H21N3O3S — CID 90630733

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
SMILESCc1nc2ccccn2c1C(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21N3O3S/c1-14-20(24-8-3-2-4-19(24)22-14)21(25)23-9-7-18(28-11-10-23)15-5-6-16-17(12-15)27-13-26-16/h2-6,8,12,18H,7,9-11,13H2,1H3
InChIKeyVHSDKLQJPDQUQR-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.69
Rot. Bonds2

About [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone (PubChem CID 90630733) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
PubChem CID90630733
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
SMILESCc1nc2ccccn2c1C(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21N3O3S/c1-14-20(24-8-3-2-4-19(24)22-14)21(25)23-9-7-18(28-11-10-23)15-5-6-16-17(12-15)27-13-26-16/h2-6,8,12,18H,7,9-11,13H2,1H3
InChIKeyVHSDKLQJPDQUQR-UHFFFAOYSA-N
XLogP3.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
N-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 10453346
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 90654006
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 90630640

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone (CID 90630733) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone is Cc1nc2ccccn2c1C(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone?
The InChIKey is VHSDKLQJPDQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-20(24-8-3-2-4-19(24)22-14)21(25)23-9-7-18(28-11-10-23)15-5-6-16-17(12-15)27-13-26-16/h2-6,8,12,18H,7,9-11,13H2,1H3.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone has a molecular weight of 395.48 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone is sourced from PubChem (CID 90630733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).