1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone

C20H25N3O5 — CID 162981738

IUPAC1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C(=O)N3CCCN(C(C)=O)CC3)c2C(C)O)cc1
InChIInChI=1S/C20H25N3O5/c1-13(24)17-18(15-5-7-16(27-3)8-6-15)21-28-19(17)20(26)23-10-4-9-22(11-12-23)14(2)25/h5-8,13,24H,4,9-12H2,1-3H3
InChIKeyTTZRBUUKGFASMN-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.10
Rot. Bonds4

About 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 162981738) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID162981738
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2noc(C(=O)N3CCCN(C(C)=O)CC3)c2C(C)O)cc1
InChIInChI=1S/C20H25N3O5/c1-13(24)17-18(15-5-7-16(27-3)8-6-15)21-28-19(17)20(26)23-10-4-9-22(11-12-23)14(2)25/h5-8,13,24H,4,9-12H2,1-3H3
InChIKeyTTZRBUUKGFASMN-UHFFFAOYSA-N
XLogP2.10
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162803835
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124877644
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588
4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-N-propan-2-yl-1,2-oxazole-5-carboxamide
CID 163101755
1-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 162897099
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 100630826
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
N,N-diethyl-4-[(1S)-1-hydroxyethyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 100629454
N,N-diethyl-4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 162958472
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 100630711
[5-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-morpholin-4-ylmethanone
CID 162846787
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 162981738) is 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is COc1ccc(-c2noc(C(=O)N3CCCN(C(C)=O)CC3)c2C(C)O)cc1.
What is the InChIKey of 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is TTZRBUUKGFASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(24)17-18(15-5-7-16(27-3)8-6-15)21-28-19(17)20(26)23-10-4-9-22(11-12-23)14(2)25/h5-8,13,24H,4,9-12H2,1-3H3.
What are the key properties of 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 387.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 162981738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).