N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C36H34N8O3S — CID 67005624

IUPACN-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)N4CCN(CCO)CC4)c3)n2)c1
InChIInChI=1S/C36H34N8O3S/c45-20-18-42-14-16-43(17-15-42)34(47)27-9-5-11-29(24-27)39-35-37-13-12-30(40-35)33-32(41-36-44(33)19-21-48-36)26-8-4-10-28(23-26)38-31(46)22-25-6-2-1-3-7-25/h1-13,19,21,23-24,45H,14-18,20,22H2,(H,38,46)(H,37,39,40)
InChIKeyBNZRKJRETMCGEQ-UHFFFAOYSA-N
MW658.79 g/mol
LogP5.19
Rot. Bonds10

About N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 67005624) has the molecular formula C36H34N8O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID67005624
Molecular FormulaC36H34N8O3S
Molecular Weight658.79 g/mol
Exact Mass658.25
IUPAC NameN-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)N4CCN(CCO)CC4)c3)n2)c1
InChIInChI=1S/C36H34N8O3S/c45-20-18-42-14-16-43(17-15-42)34(47)27-9-5-11-29(24-27)39-35-37-13-12-30(40-35)33-32(41-36-44(33)19-21-48-36)26-8-4-10-28(23-26)38-31(46)22-25-6-2-1-3-7-25/h1-13,19,21,23-24,45H,14-18,20,22H2,(H,38,46)(H,37,39,40)
InChIKeyBNZRKJRETMCGEQ-UHFFFAOYSA-N
XLogP5.19
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 67005624) is N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)N4CCN(CCO)CC4)c3)n2)c1.
What is the InChIKey of N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is BNZRKJRETMCGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3S/c45-20-18-42-14-16-43(17-15-42)34(47)27-9-5-11-29(24-27)39-35-37-13-12-30(40-35)33-32(41-36-44(33)19-21-48-36)26-8-4-10-28(23-26)38-31(46)22-25-6-2-1-3-7-25/h1-13,19,21,23-24,45H,14-18,20,22H2,(H,38,46)(H,37,39,40).
What are the key properties of N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 658.79 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67005624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).