N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C32H24N8OS — CID 67005932

IUPACN-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)c1
InChIInChI=1S/C32H24N8OS/c41-28(19-22-5-2-1-3-6-22)35-25-8-4-7-23(20-25)29-30(40-17-18-42-32(40)38-29)27-13-14-34-31(37-27)36-24-9-11-26(12-10-24)39-16-15-33-21-39/h1-18,20-21H,19H2,(H,35,41)(H,34,36,37)
InChIKeyHAQQICUTCURRHU-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.63
Rot. Bonds8

About N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 67005932) has the molecular formula C32H24N8OS and a molecular weight of 568.67 g/mol. Its IUPAC name is N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID67005932
Molecular FormulaC32H24N8OS
Molecular Weight568.67 g/mol
Exact Mass568.18
IUPAC NameN-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)c1
InChIInChI=1S/C32H24N8OS/c41-28(19-22-5-2-1-3-6-22)35-25-8-4-7-23(20-25)29-30(40-17-18-42-32(40)38-29)27-13-14-34-31(37-27)36-24-9-11-26(12-10-24)39-16-15-33-21-39/h1-18,20-21H,19H2,(H,35,41)(H,34,36,37)
InChIKeyHAQQICUTCURRHU-UHFFFAOYSA-N
XLogP6.63
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 67005932) is N-[3-[5-[2-(4-imidazol-1-ylanilino)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-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)c1.
What is the InChIKey of N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is HAQQICUTCURRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N8OS/c41-28(19-22-5-2-1-3-6-22)35-25-8-4-7-23(20-25)29-30(40-17-18-42-32(40)38-29)27-13-14-34-31(37-27)36-24-9-11-26(12-10-24)39-16-15-33-21-39/h1-18,20-21H,19H2,(H,35,41)(H,34,36,37).
What are the key properties of N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 568.67 g/mol, XLogP of 6.63, 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-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).