1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid

C18H15Cl2N3O3 — CID 87612462

IUPAC1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccnc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C18H15Cl2N3O3/c1-10-16(17(26-22-10)12-7-8-21-15(20)9-12)23(18(24)25)11(2)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,24,25)
InChIKeyKNOIUMZAHVOLTB-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.60
Rot. Bonds4

About 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid

1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid (PubChem CID 87612462) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
PubChem CID87612462
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccnc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C18H15Cl2N3O3/c1-10-16(17(26-22-10)12-7-8-21-15(20)9-12)23(18(24)25)11(2)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,24,25)
InChIKeyKNOIUMZAHVOLTB-UHFFFAOYSA-N
XLogP5.60
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid (CID 87612462) is 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2ccnc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is KNOIUMZAHVOLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c1-10-16(17(26-22-10)12-7-8-21-15(20)9-12)23(18(24)25)11(2)13-5-3-4-6-14(13)19/h3-9,11H,1-2H3,(H,24,25).
What are the key properties of 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 392.24 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 87612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).