2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H21N3O3S — CID 137344006

IUPAC2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cscn3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-24-15-5-3-14(4-6-15)11-17(22)20-7-2-8-21(10-9-20)18(23)16-12-25-13-19-16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyUIVWAOFZUWUUQY-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.07
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137344006) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137344006
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cscn3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-24-15-5-3-14(4-6-15)11-17(22)20-7-2-8-21(10-9-20)18(23)16-12-25-13-19-16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyUIVWAOFZUWUUQY-UHFFFAOYSA-N
XLogP2.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646184
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
2-cyclopropyl-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611377
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 146086584
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137344006) is 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(=O)c3cscn3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UIVWAOFZUWUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-15-5-3-14(4-6-15)11-17(22)20-7-2-8-21(10-9-20)18(23)16-12-25-13-19-16/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 359.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137344006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).