[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone

C25H26ClN3O2 — CID 23771045

IUPAC[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-19-23(24(27-31-19)21-12-5-6-13-22(21)26)25(30)29-16-8-15-28(17-18-29)14-7-11-20-9-3-2-4-10-20/h2-7,9-13H,8,14-18H2,1H3
InChIKeyKWMVGWCBBVBJIS-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.16
Rot. Bonds5

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23771045) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
PubChem CID23771045
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C25H26ClN3O2/c1-19-23(24(27-31-19)21-12-5-6-13-22(21)26)25(30)29-16-8-15-28(17-18-29)14-7-11-20-9-3-2-4-10-20/h2-7,9-13H,8,14-18H2,1H3
InChIKeyKWMVGWCBBVBJIS-UHFFFAOYSA-N
XLogP5.16
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251237
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 102554978
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886891
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081613
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490813
2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 174592054
1-[4-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 1247458
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4247332

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone (CID 23771045) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KWMVGWCBBVBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-19-23(24(27-31-19)21-12-5-6-13-22(21)26)25(30)29-16-8-15-28(17-18-29)14-7-11-20-9-3-2-4-10-20/h2-7,9-13H,8,14-18H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 435.96 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23771045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).