N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide

C23H16F3N3O2S — CID 68507500

IUPACN-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C23H16F3N3O2S/c1-29(13-14-5-6-17-18(11-14)28-10-9-27-17)22(31)16-4-2-3-15(12-16)19-7-8-20(32-19)21(30)23(24,25)26/h2-12H,13H2,1H3
InChIKeyBUQAMUYRMXYPJB-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.38
Rot. Bonds5

About N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide

N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide (PubChem CID 68507500) has the molecular formula C23H16F3N3O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide
PubChem CID68507500
Molecular FormulaC23H16F3N3O2S
Molecular Weight455.46 g/mol
Exact Mass455.09
IUPAC NameN-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C23H16F3N3O2S/c1-29(13-14-5-6-17-18(11-14)28-10-9-27-17)22(31)16-4-2-3-15(12-16)19-7-8-20(32-19)21(30)23(24,25)26/h2-12H,13H2,1H3
InChIKeyBUQAMUYRMXYPJB-UHFFFAOYSA-N
XLogP5.38
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-5-(thiophen-2-yl)phenyl]quinoxaline-6-carboxamide
CID 11393847
Thiophene derivative, 3i
CID 24857909
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-3-yl-1,2-dihydro-pyrazol-3-one
CID 16730258
1,2-Dimethyl-5-quinoxalin-6-yl-4-thiophen-2-yl-1,2-dihydro-pyrazol-3-one
CID 16730419
4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730503
2,2,2-Trifluoro-1-[5-(quinoxalin-6-yl)thiophen-2-yl]ethanone
CID 44543405
Hdac1/2-IN-3
CID 130319550
N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide
CID 736232
5-ethyl-4-methyl-N-quinolin-3-ylthiophene-2-carboxamide
CID 25337367
N-[3-(quinolin-3-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 25343670
4-(benzo[b]thiophen-3-yl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H-pyrazol-3(2H)-one
CID 16730505
(2-fluorophenyl)(5-(quinoxalin-6-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 17497974

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide?
The IUPAC name of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide (CID 68507500) is N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide.
What is the SMILES notation for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide?
The canonical SMILES for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide is CN(Cc1ccc2nccnc2c1)C(=O)c1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1.
What is the InChIKey of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide?
The InChIKey is BUQAMUYRMXYPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S/c1-29(13-14-5-6-17-18(11-14)28-10-9-27-17)22(31)16-4-2-3-15(12-16)19-7-8-20(32-19)21(30)23(24,25)26/h2-12H,13H2,1H3.
What are the key properties of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide?
N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide has a molecular weight of 455.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzamide is sourced from PubChem (CID 68507500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).