5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide

C22H22ClN3O3S — CID 23723297

IUPAC5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-2-12-24-21(27)19-18(14-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)25-13-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyYJNUKHZFGYFSQA-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.69
Rot. Bonds9

About 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide

5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 23723297) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID23723297
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-2-12-24-21(27)19-18(14-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)25-13-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyYJNUKHZFGYFSQA-UHFFFAOYSA-N
XLogP4.69
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,5-N-dipropyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 16682198
3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
CID 16682028
4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 24747888
5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958464
3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958664
N'-benzyl-N-propylpropanediamide
CID 108940601
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715469
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
N-benzyl-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760258
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 9471951

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide (CID 23723297) is 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide is CCCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is YJNUKHZFGYFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-2-12-24-21(27)19-18(14-30-17-10-8-16(23)9-11-17)26-29-20(19)22(28)25-13-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 23723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).