(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C13H12Cl2N2O2 — CID 7259888

IUPAC(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCNC(=O)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-16-13(18)12-7-11(17-19-12)8-3-4-9(14)10(15)6-8/h2-4,6,12H,1,5,7H2,(H,16,18)/t12-/m0/s1
InChIKeyPFHPKWRXKXLQMQ-LBPRGKRZSA-N
MW299.16 g/mol
LogP2.79
Rot. Bonds4

About (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 7259888) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID7259888
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC=CCNC(=O)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C13H12Cl2N2O2/c1-2-5-16-13(18)12-7-11(17-19-12)8-3-4-9(14)10(15)6-8/h2-4,6,12H,1,5,7H2,(H,16,18)/t12-/m0/s1
InChIKeyPFHPKWRXKXLQMQ-LBPRGKRZSA-N
XLogP2.79
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447
3-(4-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 24712265
3-(4-acetamidophenyl)-N-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11673880
3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 14998678
(5R)-3-(3,4-dichlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302191
3-(4-chlorophenyl)-N-[3-(ethylamino)-3-oxopropyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 24712158
3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46218216
(5R)-N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503762
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095928

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 7259888) is (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide is C=CCNC(=O)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PFHPKWRXKXLQMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-2-5-16-13(18)12-7-11(17-19-12)8-3-4-9(14)10(15)6-8/h2-4,6,12H,1,5,7H2,(H,16,18)/t12-/m0/s1.
What are the key properties of (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 299.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4-dichlorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 7259888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).