2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid

C32H32N4O5S — CID 25141450

IUPAC2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C32H32N4O5S/c1-22-28(25-13-8-14-33-19-25)29(32(39)40)31(42-22)34-26(37)20-41-21-27(38)35-15-17-36(18-16-35)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,30H,15-18,20-21H2,1H3,(H,34,37)(H,39,40)
InChIKeyNJUPHHLPPCFRNF-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.71
Rot. Bonds10

About 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid

2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid (PubChem CID 25141450) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
PubChem CID25141450
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Name2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C32H32N4O5S/c1-22-28(25-13-8-14-33-19-25)29(32(39)40)31(42-22)34-26(37)20-41-21-27(38)35-15-17-36(18-16-35)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,30H,15-18,20-21H2,1H3,(H,34,37)(H,39,40)
InChIKeyNJUPHHLPPCFRNF-UHFFFAOYSA-N
XLogP4.71
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate
CID 67164216
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
CID 67166165
(4-benzhydrylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 50760121
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
ethyl 4-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 3453408
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]-methylamino]-5-chlorobenzoate
CID 51039720
ethyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654340
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid (CID 25141450) is 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid is Cc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c1-c1cccnc1.
What is the InChIKey of 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid?
The InChIKey is NJUPHHLPPCFRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-22-28(25-13-8-14-33-19-25)29(32(39)40)31(42-22)34-26(37)20-41-21-27(38)35-15-17-36(18-16-35)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,30H,15-18,20-21H2,1H3,(H,34,37)(H,39,40).
What are the key properties of 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid?
2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid has a molecular weight of 584.70 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 25141450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).