[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

C19H17Cl2N3O4 — CID 2962214

IUPAC[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1
InChIInChI=1S/C19H17Cl2N3O4/c20-13-4-3-12(10-14(13)21)15-11-17(28-22-15)19(26)24-7-5-23(6-8-24)18(25)16-2-1-9-27-16/h1-4,9-10,17H,5-8,11H2
InChIKeyKMGCXVVSSNYVTR-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.06
Rot. Bonds3

About [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 2962214) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
PubChem CID2962214
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Name[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1
InChIInChI=1S/C19H17Cl2N3O4/c20-13-4-3-12(10-14(13)21)15-11-17(28-22-15)19(26)24-7-5-23(6-8-24)18(25)16-2-1-9-27-16/h1-4,9-10,17H,5-8,11H2
InChIKeyKMGCXVVSSNYVTR-UHFFFAOYSA-N
XLogP3.06
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 2962214) is [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is KMGCXVVSSNYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c20-13-4-3-12(10-14(13)21)15-11-17(28-22-15)19(26)24-7-5-23(6-8-24)18(25)16-2-1-9-27-16/h1-4,9-10,17H,5-8,11H2.
What are the key properties of [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 422.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2962214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).