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

C32H31N5O2S — CID 157103590

IUPACN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3cc(-c4cccnc4)nc4sccc34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H31N5O2S/c1-22-17-26(9-8-25(22)21-37-14-12-36(2)13-15-37)34-31(38)23-5-3-7-27(18-23)39-30-19-29(24-6-4-11-33-20-24)35-32-28(30)10-16-40-32/h3-11,16-20H,12-15,21H2,1-2H3,(H,34,38)
InChIKeyPPVKTDXFZAVCFM-UHFFFAOYSA-N
MW549.70 g/mol
LogP6.46
Rot. Bonds7

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

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (PubChem CID 157103590) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
PubChem CID157103590
Molecular FormulaC32H31N5O2S
Molecular Weight549.70 g/mol
Exact Mass549.22
IUPAC NameN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3cc(-c4cccnc4)nc4sccc34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H31N5O2S/c1-22-17-26(9-8-25(22)21-37-14-12-36(2)13-15-37)34-31(38)23-5-3-7-27(18-23)39-30-19-29(24-6-4-11-33-20-24)35-32-28(30)10-16-40-32/h3-11,16-20H,12-15,21H2,1-2H3,(H,34,38)
InChIKeyPPVKTDXFZAVCFM-UHFFFAOYSA-N
XLogP6.46
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-5-methoxyphenyl)-5-(thiophen-2-yl)nicotinamide
CID 24816522
N-[(3-methoxyphenyl)methyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 124085683
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555665
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555666
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555668
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555671
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556097
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556151
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556152
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556153
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
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556245

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The IUPAC name of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide (CID 157103590) is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2cccc(Oc3cc(-c4cccnc4)nc4sccc34)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
The InChIKey is PPVKTDXFZAVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-22-17-26(9-8-25(22)21-37-14-12-36(2)13-15-37)34-31(38)23-5-3-7-27(18-23)39-30-19-29(24-6-4-11-33-20-24)35-32-28(30)10-16-40-32/h3-11,16-20H,12-15,21H2,1-2H3,(H,34,38).
What are the key properties of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide?
N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide has a molecular weight of 549.70 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(6-pyridin-3-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide is sourced from PubChem (CID 157103590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).