N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

C22H22ClN5O4S2 — CID 87666844

About N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 87666844) has the molecular formula C22H22ClN5O4S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 87666844
• Molecular Formula: C22H22ClN5O4S2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCc2cnc(N)s2)c(C)cc1Cl
• InChI: InChI=1S/C22H22ClN5O4S2/c1-12-8-19(13(2)7-15(12)23)34(31,32)28-17-6-4-3-5-16(17)27-21(30)18(28)9-20(29)25-10-14-11-26-22(24)33-14/h3-8,11,18H,9-10H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
• InChIKey: YCDHPAIZIUAYNH-GOSISDBHSA-N
• XLogP: 3.22
• TPSA: 134.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The IUPAC name of N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 87666844) is N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

What is the SMILES notation for N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The canonical SMILES for N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCc2cnc(N)s2)c(C)cc1Cl.

What is the InChIKey of N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The InChIKey is YCDHPAIZIUAYNH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN5O4S2/c1-12-8-19(13(2)7-15(12)23)34(31,32)28-17-6-4-3-5-16(17)27-21(30)18(28)9-20(29)25-10-14-11-26-22(24)33-14/h3-8,11,18H,9-10H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1.

What are the key properties of N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 520.04 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 87666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).