N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide

C24H24ClN3O3S — CID 139958339

About N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide

N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 139958339) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 139958339
• Molecular Formula: C24H24ClN3O3S
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide
• SMILES: Cc1onc2c1c(=O)n([C@@H]1CCC[C@H](CNC(=O)Cc3cccs3)C1)c1cccc(Cl)c21
• InChI: InChI=1S/C24H24ClN3O3S/c1-14-21-23(27-31-14)22-18(25)8-3-9-19(22)28(24(21)30)16-6-2-5-15(11-16)13-26-20(29)12-17-7-4-10-32-17/h3-4,7-10,15-16H,2,5-6,11-13H2,1H3,(H,26,29)/t15-,16+/m0/s1
• InChIKey: WOYHUBXQTWJQTD-JKSUJKDBSA-N
• XLogP: 5.26
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide (CID 139958339) is N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide is Cc1onc2c1c(=O)n([C@@H]1CCC[C@H](CNC(=O)Cc3cccs3)C1)c1cccc(Cl)c21.

What is the InChIKey of N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is WOYHUBXQTWJQTD-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-14-21-23(27-31-14)22-18(25)8-3-9-19(22)28(24(21)30)16-6-2-5-15(11-16)13-26-20(29)12-17-7-4-10-32-17/h3-4,7-10,15-16H,2,5-6,11-13H2,1H3,(H,26,29)/t15-,16+/m0/s1.

What are the key properties of N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide?

N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 469.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 139958339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).