1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone

C25H29N3OS — CID 112803915

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
SMILESCCc1ccc(-c2nc(CC(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H29N3OS/c1-2-20-9-11-22(12-10-20)25-26-23(19-30-25)17-24(29)28-14-6-13-27(15-16-28)18-21-7-4-3-5-8-21/h3-5,7-12,19H,2,6,13-18H2,1H3
InChIKeyUJIJWQQXPGNKQE-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.65
Rot. Bonds6

About 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone

1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 112803915) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID112803915
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
SMILESCCc1ccc(-c2nc(CC(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1
InChIInChI=1S/C25H29N3OS/c1-2-20-9-11-22(12-10-20)25-26-23(19-30-25)17-24(29)28-14-6-13-27(15-16-28)18-21-7-4-3-5-8-21/h3-5,7-12,19H,2,6,13-18H2,1H3
InChIKeyUJIJWQQXPGNKQE-UHFFFAOYSA-N
XLogP4.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 38137483
1-(4-benzylpiperazin-1-yl)-2-[2-(methylamino)-1,3-thiazol-4-yl]ethanone
CID 110386215
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 55585106
1-(3,5-dimethylpiperidin-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112772042
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 112817620
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 55676989
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55564528
3-(dimethylamino)-1-[4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110617904
3-phenyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30463070

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone (CID 112803915) is 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone is CCc1ccc(-c2nc(CC(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is UJIJWQQXPGNKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-2-20-9-11-22(12-10-20)25-26-23(19-30-25)17-24(29)28-14-6-13-27(15-16-28)18-21-7-4-3-5-8-21/h3-5,7-12,19H,2,6,13-18H2,1H3.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone?
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 419.59 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 112803915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).