1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one

C21H28N2O2S — CID 14220928

IUPAC1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nc(N3CCCCCC3)sc2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)19(24)18-17(15-9-11-16(25-4)12-10-15)22-20(26-18)23-13-7-5-6-8-14-23/h9-12H,5-8,13-14H2,1-4H3
InChIKeyMHGYKBDGCMZJDK-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.43
Rot. Bonds4

About 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one

1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 14220928) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID14220928
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nc(N3CCCCCC3)sc2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)19(24)18-17(15-9-11-16(25-4)12-10-15)22-20(26-18)23-13-7-5-6-8-14-23/h9-12H,5-8,13-14H2,1-4H3
InChIKeyMHGYKBDGCMZJDK-UHFFFAOYSA-N
XLogP5.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-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-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one (CID 14220928) is 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one is COc1ccc(-c2nc(N3CCCCCC3)sc2C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MHGYKBDGCMZJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-21(2,3)19(24)18-17(15-9-11-16(25-4)12-10-15)22-20(26-18)23-13-7-5-6-8-14-23/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one?
1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 372.53 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 14220928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).