N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C34H30N8O2S — CID 67005628

IUPACN-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCCN1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)c2)C(=O)C1
InChIInChI=1S/C34H30N8O2S/c1-2-40-16-17-41(29(43)22-40)27-13-7-12-26(21-27)37-33-35-15-14-28(38-33)31-30(39-34-42(31)18-19-45-34)24-10-6-11-25(20-24)36-32(44)23-8-4-3-5-9-23/h3-15,18-21H,2,16-17,22H2,1H3,(H,36,44)(H,35,37,38)
InChIKeyRGZFTQJEGBRMMS-UHFFFAOYSA-N
MW614.74 g/mol
LogP6.18
Rot. Bonds8

About N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005628) has the molecular formula C34H30N8O2S and a molecular weight of 614.74 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005628
Molecular FormulaC34H30N8O2S
Molecular Weight614.74 g/mol
Exact Mass614.22
IUPAC NameN-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCCN1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)c2)C(=O)C1
InChIInChI=1S/C34H30N8O2S/c1-2-40-16-17-41(29(43)22-40)27-13-7-12-26(21-27)37-33-35-15-14-28(38-33)31-30(39-34-42(31)18-19-45-34)24-10-6-11-25(20-24)36-32(44)23-8-4-3-5-9-23/h3-15,18-21H,2,16-17,22H2,1H3,(H,36,44)(H,35,37,38)
InChIKeyRGZFTQJEGBRMMS-UHFFFAOYSA-N
XLogP6.18
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005628) is N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CCN1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)c2)C(=O)C1.
What is the InChIKey of N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is RGZFTQJEGBRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2S/c1-2-40-16-17-41(29(43)22-40)27-13-7-12-26(21-27)37-33-35-15-14-28(38-33)31-30(39-34-42(31)18-19-45-34)24-10-6-11-25(20-24)36-32(44)23-8-4-3-5-9-23/h3-15,18-21H,2,16-17,22H2,1H3,(H,36,44)(H,35,37,38).
What are the key properties of N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 614.74 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).