[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

C34H37F2N5OS — CID 67952173

IUPAC[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C34H37F2N5OS/c1-22-17-23(7-8-26(22)34(42)41-11-9-25(10-12-41)39(2)3)32-20-37-31-6-4-5-27(33(31)38-32)24-18-29(35)28(30(36)19-24)21-40-13-15-43-16-14-40/h4-8,17-20,25H,9-16,21H2,1-3H3
InChIKeyQUDLSRDRKQCBMG-UHFFFAOYSA-N
MW601.77 g/mol
LogP6.27
Rot. Bonds6

About [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 67952173) has the molecular formula C34H37F2N5OS and a molecular weight of 601.77 g/mol. Its IUPAC name is [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID67952173
Molecular FormulaC34H37F2N5OS
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Name[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C34H37F2N5OS/c1-22-17-23(7-8-26(22)34(42)41-11-9-25(10-12-41)39(2)3)32-20-37-31-6-4-5-27(33(31)38-32)24-18-29(35)28(30(36)19-24)21-40-13-15-43-16-14-40/h4-8,17-20,25H,9-16,21H2,1-3H3
InChIKeyQUDLSRDRKQCBMG-UHFFFAOYSA-N
XLogP6.27
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 67952173) is [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is QUDLSRDRKQCBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N5OS/c1-22-17-23(7-8-26(22)34(42)41-11-9-25(10-12-41)39(2)3)32-20-37-31-6-4-5-27(33(31)38-32)24-18-29(35)28(30(36)19-24)21-40-13-15-43-16-14-40/h4-8,17-20,25H,9-16,21H2,1-3H3.
What are the key properties of [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 601.77 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 67952173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).