N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

C28H32N8O2S — CID 67259568

IUPACN-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2nccs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C28H32N8O2S/c1-3-21-27-22(5-4-6-23(27)36(32-21)19-26-29-8-16-39-26)31-28(37)24-18-30-25-17-20(7-9-35(24)25)38-15-14-34-12-10-33(2)11-13-34/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,31,37)
InChIKeyKLSUKMJBPGUGJF-UHFFFAOYSA-N
MW544.69 g/mol
LogP3.63
Rot. Bonds9

About N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide

N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 67259568) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID67259568
Molecular FormulaC28H32N8O2S
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC NameN-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nn(Cc2nccs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12
InChIInChI=1S/C28H32N8O2S/c1-3-21-27-22(5-4-6-23(27)36(32-21)19-26-29-8-16-39-26)31-28(37)24-18-30-25-17-20(7-9-35(24)25)38-15-14-34-12-10-33(2)11-13-34/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,31,37)
InChIKeyKLSUKMJBPGUGJF-UHFFFAOYSA-N
XLogP3.63
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide (CID 67259568) is N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nn(Cc2nccs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn34)c12.
What is the InChIKey of N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is KLSUKMJBPGUGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-3-21-27-22(5-4-6-23(27)36(32-21)19-26-29-8-16-39-26)31-28(37)24-18-30-25-17-20(7-9-35(24)25)38-15-14-34-12-10-33(2)11-13-34/h4-9,16-18H,3,10-15,19H2,1-2H3,(H,31,37).
What are the key properties of N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide?
N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-1-(1,3-thiazol-2-ylmethyl)indazol-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 67259568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).