About 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 22279594) has the molecular formula C23H24ClN3O4S
and a molecular weight of 473.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate.
Molecular Properties
| Compound Name | 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate |
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| PubChem CID | 22279594 |
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| Molecular Formula | C23H24ClN3O4S |
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| Molecular Weight | 473.98 g/mol |
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| Exact Mass | 473.12 |
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| IUPAC Name | 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate |
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| SMILES | CNC(=O)CSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1 |
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| InChI | InChI=1S/C23H24ClN3O4S/c1-14-21(26-23(29)30-15(2)18-6-4-5-7-19(18)24)22(31-27-14)17-10-8-16(9-11-17)12-32-13-20(28)25-3/h4-11,15H,12-13H2,1-3H3,(H,25,28)(H,26,29) |
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| InChIKey | CRDCVLKBPSECGQ-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 93.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.98 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 22279594) is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate is CNC(=O)CSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is CRDCVLKBPSECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-14-21(26-23(29)30-15(2)18-6-4-5-7-19(18)24)22(31-27-14)17-10-8-16(9-11-17)12-32-13-20(28)25-3/h4-11,15H,12-13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 473.98 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).