1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone

C18H23N3OS — CID 78859314

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
SMILESCc1nc(-c2ccc(CC(=O)N3CCCN(C)CC3)cc2)cs1
InChIInChI=1S/C18H23N3OS/c1-14-19-17(13-23-14)16-6-4-15(5-7-16)12-18(22)21-9-3-8-20(2)10-11-21/h4-7,13H,3,8-12H2,1-2H3
InChIKeySVLCROGCJHXZEW-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone (PubChem CID 78859314) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
PubChem CID78859314
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
SMILESCc1nc(-c2ccc(CC(=O)N3CCCN(C)CC3)cc2)cs1
InChIInChI=1S/C18H23N3OS/c1-14-19-17(13-23-14)16-6-4-15(5-7-16)12-18(22)21-9-3-8-20(2)10-11-21/h4-7,13H,3,8-12H2,1-2H3
InChIKeySVLCROGCJHXZEW-UHFFFAOYSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
CID 55605438
4-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetyl]piperazin-1-yl]benzamide
CID 86969128
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-(4-ethylpiperazin-1-yl)-2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]ethanone
CID 110300182
1-(4-methyl-1,4-diazepan-1-yl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 78769683
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone
CID 55608126
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 78875687
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
1-(4-methylpiperazin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 119040973
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone (CID 78859314) is 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone is Cc1nc(-c2ccc(CC(=O)N3CCCN(C)CC3)cc2)cs1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone?
The InChIKey is SVLCROGCJHXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-19-17(13-23-14)16-6-4-15(5-7-16)12-18(22)21-9-3-8-20(2)10-11-21/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone has a molecular weight of 329.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 78859314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).