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

C26H27F2N3O5S — CID 118112612

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)F)s2)CC1
InChIInChI=1S/C26H27F2N3O5S/c1-16-13-22(32)35-17(2)23(16)25(34)31-11-9-30(10-12-31)15-19-7-8-21(37-19)24(33)29-14-18-5-3-4-6-20(18)36-26(27)28/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,29,33)
InChIKeyJTFCHTCFAVUEPI-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.81
Rot. Bonds8

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

N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112612) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112612
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)F)s2)CC1
InChIInChI=1S/C26H27F2N3O5S/c1-16-13-22(32)35-17(2)23(16)25(34)31-11-9-30(10-12-31)15-19-7-8-21(37-19)24(33)29-14-18-5-3-4-6-20(18)36-26(27)28/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,29,33)
InChIKeyJTFCHTCFAVUEPI-UHFFFAOYSA-N
XLogP3.81
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Thiophene derivative, 3f
CID 25023799
N-methyl-N-(3-((2-oxo-2H-chromen-4-yl)amino)propyl)thiophene-2-carboxamide
CID 30342999
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2364677
2-methoxy-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 24982054
4-(4-Methoxy-phenyl)-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 3649035
N-(2-aminoethyl)-2-phenylmethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 16035583
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methoxyphenyl)thiophene-2-carboxamide
CID 18180586
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254058
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254060
US9776991, Example 19
CID 118112505
US9776991, Example 17
CID 118112570
US9776991, Example 32
CID 118112613

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112612) is N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)F)s2)CC1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is JTFCHTCFAVUEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-16-13-22(32)35-17(2)23(16)25(34)31-11-9-30(10-12-31)15-19-7-8-21(37-19)24(33)29-14-18-5-3-4-6-20(18)36-26(27)28/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,29,33).
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).