tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate

C36H40N4O5S — CID 67164216

IUPACtert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)OC(C)(C)C)c1-c1cccnc1
InChIInChI=1S/C36H40N4O5S/c1-25-31(28-16-11-17-37-22-28)32(35(43)45-36(2,3)4)34(46-25)38-29(41)23-44-24-30(42)39-18-20-40(21-19-39)33(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,33H,18-21,23-24H2,1-4H3,(H,38,41)
InChIKeyAZMOXOQWMFTXBN-UHFFFAOYSA-N
MW640.81 g/mol
LogP5.96
Rot. Bonds10

About tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate

tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate (PubChem CID 67164216) has the molecular formula C36H40N4O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate
PubChem CID67164216
Molecular FormulaC36H40N4O5S
Molecular Weight640.81 g/mol
Exact Mass640.27
IUPAC Nametert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)OC(C)(C)C)c1-c1cccnc1
InChIInChI=1S/C36H40N4O5S/c1-25-31(28-16-11-17-37-22-28)32(35(43)45-36(2,3)4)34(46-25)38-29(41)23-44-24-30(42)39-18-20-40(21-19-39)33(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,33H,18-21,23-24H2,1-4H3,(H,38,41)
InChIKeyAZMOXOQWMFTXBN-UHFFFAOYSA-N
XLogP5.96
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 25141450
2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
CID 46210702
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 46211002
methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(2-methylpropoxy)benzoate
CID 67166165
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate (CID 67164216) is tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate is Cc1sc(NC(=O)COCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)OC(C)(C)C)c1-c1cccnc1.
What is the InChIKey of tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate?
The InChIKey is AZMOXOQWMFTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5S/c1-25-31(28-16-11-17-37-22-28)32(35(43)45-36(2,3)4)34(46-25)38-29(41)23-44-24-30(42)39-18-20-40(21-19-39)33(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-17,22,33H,18-21,23-24H2,1-4H3,(H,38,41).
What are the key properties of tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate?
tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylate is sourced from PubChem (CID 67164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).