[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

C34H37F2N5O3S — CID 67539443

IUPAC[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C34H37F2N5O3S/c1-21-17-22(7-8-25(21)33(42)40-11-9-24(10-12-40)39(2)3)30-20-37-29-6-4-5-26(32(29)38-30)23-18-27(35)31(28(36)19-23)34(43,44)41-13-15-45-16-14-41/h4-8,17-20,24,43-44H,9-16H2,1-3H3
InChIKeyUULNQFHSOXZKQN-UHFFFAOYSA-N
MW633.77 g/mol
LogP4.86
Rot. Bonds6

About [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone

[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 67539443) has the molecular formula C34H37F2N5O3S and a molecular weight of 633.77 g/mol. Its IUPAC name is [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID67539443
Molecular FormulaC34H37F2N5O3S
Molecular Weight633.77 g/mol
Exact Mass633.26
IUPAC Name[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C34H37F2N5O3S/c1-21-17-22(7-8-25(21)33(42)40-11-9-24(10-12-40)39(2)3)30-20-37-29-6-4-5-26(32(29)38-30)23-18-27(35)31(28(36)19-23)34(43,44)41-13-15-45-16-14-41/h4-8,17-20,24,43-44H,9-16H2,1-3H3
InChIKeyUULNQFHSOXZKQN-UHFFFAOYSA-N
XLogP4.86
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[8-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 67952173
[4-(dimethylamino)piperidin-1-yl]-[4-[8-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]methanone
CID 59392725
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 67541048
[2-methyl-4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59392747
4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-N,N,2-trimethylbenzamide
CID 59392667
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
[4-[5-amino-6-(4-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 154700390
[4-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 59392795
[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 67540163
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508186
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507861
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661

Frequently Asked Questions

What is the IUPAC name of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 67539443) is [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is Cc1cc(-c2cnc3cccc(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)ccc1C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is UULNQFHSOXZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N5O3S/c1-21-17-22(7-8-25(21)33(42)40-11-9-24(10-12-40)39(2)3)30-20-37-29-6-4-5-26(32(29)38-30)23-18-27(35)31(28(36)19-23)34(43,44)41-13-15-45-16-14-41/h4-8,17-20,24,43-44H,9-16H2,1-3H3.
What are the key properties of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 633.77 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]quinoxalin-2-yl]-2-methylphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 67539443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).