N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

C32H28F3N5O2S — CID 146556341

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-5-6-24(18-27(23)32(33,34)35)37-30(41)22-3-2-4-25(17-22)42-29-19-28(21-7-10-36-11-8-21)38-31-26(29)9-16-43-31/h2-11,16-19H,12-15,20H2,1H3,(H,37,41)
InChIKeyYZNAJPSZDQVOGZ-UHFFFAOYSA-N
MW603.67 g/mol
LogP7.17
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146556341) has the molecular formula C32H28F3N5O2S and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146556341
Molecular FormulaC32H28F3N5O2S
Molecular Weight603.67 g/mol
Exact Mass603.19
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-5-6-24(18-27(23)32(33,34)35)37-30(41)22-3-2-4-25(17-22)42-29-19-28(21-7-10-36-11-8-21)38-31-26(29)9-16-43-31/h2-11,16-19H,12-15,20H2,1H3,(H,37,41)
InChIKeyYZNAJPSZDQVOGZ-UHFFFAOYSA-N
XLogP7.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555666
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556290
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555650
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556316
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556164
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556041
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556325
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide
CID 146555719
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556612

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 146556341) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is YZNAJPSZDQVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-5-6-24(18-27(23)32(33,34)35)37-30(41)22-3-2-4-25(17-22)42-29-19-28(21-7-10-36-11-8-21)38-31-26(29)9-16-43-31/h2-11,16-19H,12-15,20H2,1H3,(H,37,41).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 603.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146556341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).