[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

C29H28F3N5O5S — CID 10627612

IUPAC[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIInChI=1S/C29H28F3N5O5S/c1-18-16-22(27-33-19(2)41-35-27)8-10-24(18)20-4-6-21(7-5-20)28(38)34-23-9-11-26(42-43(39,40)29(30,31)32)25(17-23)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15H2,1-3H3,(H,34,38)
InChIKeyPGZMFZSVWPPODZ-UHFFFAOYSA-N
MW615.63 g/mol
LogP5.25
Rot. Bonds7

About [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate

[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (PubChem CID 10627612) has the molecular formula C29H28F3N5O5S and a molecular weight of 615.63 g/mol. Its IUPAC name is [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
PubChem CID10627612
Molecular FormulaC29H28F3N5O5S
Molecular Weight615.63 g/mol
Exact Mass615.18
IUPAC Name[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
SMILESCc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIInChI=1S/C29H28F3N5O5S/c1-18-16-22(27-33-19(2)41-35-27)8-10-24(18)20-4-6-21(7-5-20)28(38)34-23-9-11-26(42-43(39,40)29(30,31)32)25(17-23)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15H2,1-3H3,(H,34,38)
InChIKeyPGZMFZSVWPPODZ-UHFFFAOYSA-N
XLogP5.25
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide
CID 107780
N-[4-(2-fluoroethoxy)-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10578117
N-[4-Hydroxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide
CID 10600871
N-[3-[2-(dimethylamino)ethylamino]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10624768
N-[4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 10791443
GR 127935 hydrochloride
CID 11497466
GR 127935 hydrochloride hydrate
CID 16219423
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 19007044
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 19007046
4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 19007050
N-[2-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 66766082
N-[2-fluoro-4-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 22414578

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate (CID 10627612) is [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1.
What is the InChIKey of [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is PGZMFZSVWPPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5S/c1-18-16-22(27-33-19(2)41-35-27)8-10-24(18)20-4-6-21(7-5-20)28(38)34-23-9-11-26(42-43(39,40)29(30,31)32)25(17-23)37-14-12-36(3)13-15-37/h4-11,16-17H,12-15H2,1-3H3,(H,34,38).
What are the key properties of [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate?
[4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 615.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoyl]amino]-2-(4-methylpiperazin-1-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10627612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).