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

C32H28F3N5O2S — CID 146555668

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-6-5-22(17-27(23)32(33,34)35)30(41)37-24-3-2-4-25(18-24)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)
InChIKeyRRCJBXICCGUHRK-UHFFFAOYSA-N
MW603.67 g/mol
LogP7.17
Rot. Bonds7

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555668) has the molecular formula C32H28F3N5O2S and a molecular weight of 603.67 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146555668
Molecular FormulaC32H28F3N5O2S
Molecular Weight603.67 g/mol
Exact Mass603.19
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-6-5-22(17-27(23)32(33,34)35)30(41)37-24-3-2-4-25(18-24)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)
InChIKeyRRCJBXICCGUHRK-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146555668) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4cc(-c5ccncc5)nc5sccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RRCJBXICCGUHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2S/c1-39-12-14-40(15-13-39)20-23-6-5-22(17-27(23)32(33,34)35)30(41)37-24-3-2-4-25(18-24)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 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide 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 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).