N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid

C27H34ClF2N5O2S — CID 161012468

About N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid

N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid (PubChem CID 161012468) has the molecular formula C27H34ClF2N5O2S and a molecular weight of 566.12 g/mol. Its IUPAC name is N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid.

Molecular Properties

• Compound Name: N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid
• PubChem CID: 161012468
• Molecular Formula: C27H34ClF2N5O2S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid
• SMILES: CC1CN(Cc2cc(C(C)Nc3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)CC(C)O1.SCl
• InChI: InChI=1S/C27H33F2N5O2.ClHS/c1-17-14-33(15-18(2)36-17)16-20-8-24(19(3)31-23-11-21(28)10-22(29)12-23)27-25(9-20)30-13-26(32-27)34-4-6-35-7-5-34;1-2/h8-13,17-19,31H,4-7,14-16H2,1-3H3;2H
• InChIKey: TXHPOMJWLNTKIP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 62.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid?

The IUPAC name of N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid (CID 161012468) is N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid.

What is the SMILES notation for N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid?

The canonical SMILES for N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid is CC1CN(Cc2cc(C(C)Nc3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)CC(C)O1.SCl.

What is the InChIKey of N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid?

The InChIKey is TXHPOMJWLNTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2.ClHS/c1-17-14-33(15-18(2)36-17)16-20-8-24(19(3)31-23-11-21(28)10-22(29)12-23)27-25(9-20)30-13-26(32-27)34-4-6-35-7-5-34;1-2/h8-13,17-19,31H,4-7,14-16H2,1-3H3;2H.

What are the key properties of N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid?

N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid has a molecular weight of 566.12 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(2,6-dimethylmorpholin-4-yl)methyl]-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;thiohypochlorous acid is sourced from PubChem (CID 161012468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).