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

C36H36N8O2S — CID 67005976

IUPACN-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOCCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C36H36N8O2S/c1-46-23-6-17-42-18-20-43(21-19-42)30-13-11-28(12-14-30)39-35-37-16-15-31(40-35)33-32(41-36-44(33)22-24-47-36)27-9-5-10-29(25-27)38-34(45)26-7-3-2-4-8-26/h2-5,7-16,22,24-25H,6,17-21,23H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyBSUUSQGPPXIRNK-UHFFFAOYSA-N
MW644.81 g/mol
LogP6.67
Rot. Bonds11

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

N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005976) has the molecular formula C36H36N8O2S and a molecular weight of 644.81 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005976
Molecular FormulaC36H36N8O2S
Molecular Weight644.81 g/mol
Exact Mass644.27
IUPAC NameN-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOCCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1
InChIInChI=1S/C36H36N8O2S/c1-46-23-6-17-42-18-20-43(21-19-42)30-13-11-28(12-14-30)39-35-37-16-15-31(40-35)33-32(41-36-44(33)22-24-47-36)27-9-5-10-29(25-27)38-34(45)26-7-3-2-4-8-26/h2-5,7-16,22,24-25H,6,17-21,23H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyBSUUSQGPPXIRNK-UHFFFAOYSA-N
XLogP6.67
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-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-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005976) is N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-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-[4-[4-(3-methoxypropyl)piperazin-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-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is COCCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6)c5)nc5sccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is BSUUSQGPPXIRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O2S/c1-46-23-6-17-42-18-20-43(21-19-42)30-13-11-28(12-14-30)39-35-37-16-15-31(40-35)33-32(41-36-44(33)22-24-47-36)27-9-5-10-29(25-27)38-34(45)26-7-3-2-4-8-26/h2-5,7-16,22,24-25H,6,17-21,23H2,1H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 644.81 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[4-(3-methoxypropyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).