3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide

C23H23ClN2O3S — CID 72717000

IUPAC3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C23H23ClN2O3S/c1-16-20(21(26-29-16)18-9-5-6-10-19(18)24)22(27)25-15-23(11-13-28-14-12-23)30-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,25,27)
InChIKeyIEDVNMBBGHQVCN-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.37
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 72717000) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
PubChem CID72717000
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C23H23ClN2O3S/c1-16-20(21(26-29-16)18-9-5-6-10-19(18)24)22(27)25-15-23(11-13-28-14-12-23)30-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,25,27)
InChIKeyIEDVNMBBGHQVCN-UHFFFAOYSA-N
XLogP5.37
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
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5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
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2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
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N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
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3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 121111972
3-(2-chlorophenyl)-5-methyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide (CID 72717000) is 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is IEDVNMBBGHQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-16-20(21(26-29-16)18-9-5-6-10-19(18)24)22(27)25-15-23(11-13-28-14-12-23)30-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,25,27).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 72717000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).