N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide

C35H35ClN4O3S2 — CID 22714057

About N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide

N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide (PubChem CID 22714057) has the molecular formula C35H35ClN4O3S2 and a molecular weight of 659.28 g/mol. Its IUPAC name is N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
• PubChem CID: 22714057
• Molecular Formula: C35H35ClN4O3S2
• Molecular Weight: 659.28 g/mol
• Exact Mass: 658.18
• IUPAC Name: N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
• SMILES: Cc1onc2c1c(=O)n(C1CCCC(NC(=O)C(c3ccccc3)N3CCSCC3)C1)c1c(Sc3ccccc3)ccc(Cl)c21
• InChI: InChI=1S/C35H35ClN4O3S2/c1-22-29-31(38-43-22)30-27(36)15-16-28(45-26-13-6-3-7-14-26)33(30)40(35(29)42)25-12-8-11-24(21-25)37-34(41)32(23-9-4-2-5-10-23)39-17-19-44-20-18-39/h2-7,9-10,13-16,24-25,32H,8,11-12,17-21H2,1H3,(H,37,41)
• InChIKey: KGIDRERDJFCXQZ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.28
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?

The IUPAC name of N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide (CID 22714057) is N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide.

What is the SMILES notation for N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?

The canonical SMILES for N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide is Cc1onc2c1c(=O)n(C1CCCC(NC(=O)C(c3ccccc3)N3CCSCC3)C1)c1c(Sc3ccccc3)ccc(Cl)c21.

What is the InChIKey of N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?

The InChIKey is KGIDRERDJFCXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O3S2/c1-22-29-31(38-43-22)30-27(36)15-16-28(45-26-13-6-3-7-14-26)33(30)40(35(29)42)25-12-8-11-24(21-25)37-34(41)32(23-9-4-2-5-10-23)39-17-19-44-20-18-39/h2-7,9-10,13-16,24-25,32H,8,11-12,17-21H2,1H3,(H,37,41).

What are the key properties of N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?

N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide has a molecular weight of 659.28 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9-chloro-3-methyl-4-oxo-6-phenylsulfanyl-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-phenyl-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 22714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).