[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone

C33H37N5O3S — CID 67541048

IUPAC[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(C)c4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H37N5O3S/c1-22-19-25(7-9-26(22)32(39)37-13-11-36(3)12-14-37)30-21-34-29-6-4-5-27(31(29)35-30)24-8-10-28(23(2)20-24)33(40,41)38-15-17-42-18-16-38/h4-10,19-21,40-41H,11-18H2,1-3H3
InChIKeyQXDJCNYFCHDRHD-UHFFFAOYSA-N
MW583.76 g/mol
LogP4.11
Rot. Bonds5

About [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67541048) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67541048
Molecular FormulaC33H37N5O3S
Molecular Weight583.76 g/mol
Exact Mass583.26
IUPAC Name[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(C)c4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H37N5O3S/c1-22-19-25(7-9-26(22)32(39)37-13-11-36(3)12-14-37)30-21-34-29-6-4-5-27(31(29)35-30)24-8-10-28(23(2)20-24)33(40,41)38-15-17-42-18-16-38/h4-10,19-21,40-41H,11-18H2,1-3H3
InChIKeyQXDJCNYFCHDRHD-UHFFFAOYSA-N
XLogP4.11
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 54.11
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
[2-methyl-4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59392747
[2-methyl-4-[8-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 46885234
[2-fluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 67540163
[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-[3-(3,4-diethoxyphenyl)quinoxalin-5-yl]-2-fluorophenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 59392795
4-[8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-N,N,2-trimethylbenzamide
CID 59392667
1,3,4-trimethyl-5-[3-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]pyridin-2-one
CID 134258662
1,3,6-trimethyl-5-[3-methyl-4-(4-methylpiperazine-1-carbonyl)phenyl]pyridin-2-one
CID 134258680
2-[2-fluoro-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]quinoxalin-5-yl]phenyl]-1-morpholin-4-ylethanone
CID 59392752
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 146274685

Frequently Asked Questions

What is the IUPAC name of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 67541048) is [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(-c2cnc3cccc(-c4ccc(C(O)(O)N5CCSCC5)c(C)c4)c3n2)ccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QXDJCNYFCHDRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-22-19-25(7-9-26(22)32(39)37-13-11-36(3)12-14-37)30-21-34-29-6-4-5-27(31(29)35-30)24-8-10-28(23(2)20-24)33(40,41)38-15-17-42-18-16-38/h4-10,19-21,40-41H,11-18H2,1-3H3.
What are the key properties of [4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[8-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 583.76 g/mol, XLogP of 4.11, 5 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-methylphenyl]quinoxalin-2-yl]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67541048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).