5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C27H28F3N3O5S — CID 118112839

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O5S/c1-16-12-23(34)38-17(2)24(16)26(36)33-10-8-32(9-11-33)15-20-6-7-22(39-20)25(35)31-14-18-4-5-19(37-3)13-21(18)27(28,29)30/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeyRASNRBZJIWWFHO-UHFFFAOYSA-N
MW563.60 g/mol
LogP4.23
Rot. Bonds7

About 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112839) has the molecular formula C27H28F3N3O5S and a molecular weight of 563.60 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112839
Molecular FormulaC27H28F3N3O5S
Molecular Weight563.60 g/mol
Exact Mass563.17
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)c(C(F)(F)F)c1
InChIInChI=1S/C27H28F3N3O5S/c1-16-12-23(34)38-17(2)24(16)26(36)33-10-8-32(9-11-33)15-20-6-7-22(39-20)25(35)31-14-18-4-5-19(37-3)13-21(18)27(28,29)30/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35)
InChIKeyRASNRBZJIWWFHO-UHFFFAOYSA-N
XLogP4.23
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiophene derivative, 3f
CID 25023799
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24818172
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
US9776991, Example 36
CID 118112542
US9776991, Example 17
CID 118112570
US9776991, Example 35
CID 118112922
N-[(4-methoxyphenyl)methyl]-5-(2,2,3,3,3-pentafluoropropanoyl)thiophene-2-carboxamide
CID 25023806
N-(2-((3,4-Dimethoxyphenethyl)amino)-2-oxoethyl)-5-methylthiophene-2-carboxamide
CID 2537535
3-methoxy-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3242103
1-[4-[(4,5-Dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 16314919
Ethyl 4-{9-methyl-4H-thieno[3,2-C]chromene-2-carbonyl}piperazine-1-carboxylate
CID 24793717
4-ethyl-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-methylthiophene-2-carboxamide
CID 25162675

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112839) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is RASNRBZJIWWFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5S/c1-16-12-23(34)38-17(2)24(16)26(36)33-10-8-32(9-11-33)15-20-6-7-22(39-20)25(35)31-14-18-4-5-19(37-3)13-21(18)27(28,29)30/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,31,35).
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).