2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

C25H28N6O2S — CID 11712638

IUPAC2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIInChI=1S/C25H28N6O2S/c1-30-8-10-31(11-9-30)12-13-33-19-5-2-4-18(14-19)15-23(32)29-25-28-22(17-34-25)21-16-27-24-20(21)6-3-7-26-24/h2-7,14,16-17H,8-13,15H2,1H3,(H,26,27)(H,28,29,32)
InChIKeyXFDDQXJIFPNJKA-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.49
Rot. Bonds8

About 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11712638) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11712638
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESCN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIInChI=1S/C25H28N6O2S/c1-30-8-10-31(11-9-30)12-13-33-19-5-2-4-18(14-19)15-23(32)29-25-28-22(17-34-25)21-16-27-24-20(21)6-3-7-26-24/h2-7,14,16-17H,8-13,15H2,1H3,(H,26,27)(H,28,29,32)
InChIKeyXFDDQXJIFPNJKA-UHFFFAOYSA-N
XLogP3.49
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11712638) is 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is CN1CCN(CCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1.
What is the InChIKey of 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XFDDQXJIFPNJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-30-8-10-31(11-9-30)12-13-33-19-5-2-4-18(14-19)15-23(32)29-25-28-22(17-34-25)21-16-27-24-20(21)6-3-7-26-24/h2-7,14,16-17H,8-13,15H2,1H3,(H,26,27)(H,28,29,32).
What are the key properties of 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11712638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).