N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

C32H28F3N5O2S — CID 146556097

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-9-11-40(12-10-39)20-21-14-24(32(33,34)35)17-25(15-21)37-30(41)22-4-2-6-26(16-22)42-29-18-28(23-5-3-8-36-19-23)38-31-27(29)7-13-43-31/h2-8,13-19H,9-12,20H2,1H3,(H,37,41)
InChIKeyBUGBNOQRVGWKOV-UHFFFAOYSA-N
MW603.67 g/mol
LogP7.17
Rot. Bonds7

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 146556097) has the molecular formula C32H28F3N5O2S and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID146556097
Molecular FormulaC32H28F3N5O2S
Molecular Weight603.67 g/mol
Exact Mass603.19
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H28F3N5O2S/c1-39-9-11-40(12-10-39)20-21-14-24(32(33,34)35)17-25(15-21)37-30(41)22-4-2-6-26(16-22)42-29-18-28(23-5-3-8-36-19-23)38-31-27(29)7-13-43-31/h2-8,13-19H,9-12,20H2,1H3,(H,37,41)
InChIKeyBUGBNOQRVGWKOV-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 N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 146556097) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4cc(-c5cccnc5)nc5sccc45)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is BUGBNOQRVGWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2S/c1-39-9-11-40(12-10-39)20-21-14-24(32(33,34)35)17-25(15-21)37-30(41)22-4-2-6-26(16-22)42-29-18-28(23-5-3-8-36-19-23)38-31-27(29)7-13-43-31/h2-8,13-19H,9-12,20H2,1H3,(H,37,41).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 146556097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).