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

C19H22ClN3O4 — CID 124877644

IUPAC1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2onc(-c3ccc(Cl)cc3)c2[C@H](C)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyUHTLOYBCVDUGTR-LBPRGKRZSA-N
MW391.86 g/mol
LogP2.74
Rot. Bonds3

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

1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 124877644) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID124877644
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2onc(-c3ccc(Cl)cc3)c2[C@H](C)O)CC1
InChIInChI=1S/C19H22ClN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyUHTLOYBCVDUGTR-LBPRGKRZSA-N
XLogP2.74
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588
1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162803835
1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162981738
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
1-[4-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 124877442
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 100630826
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 100630711
N-[1-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 162823890
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162793272
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
3-(4-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carboxamide
CID 124874631
1-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 162897099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 124877644) is 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2onc(-c3ccc(Cl)cc3)c2[C@H](C)O)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is UHTLOYBCVDUGTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 391.86 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 124877644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).