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

C32H26N8O2S — CID 67005728

IUPACN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1cc(Nc2nc3ccccc3o2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H26N8O2S/c1-2-7-27-25(6-1)37-31(42-27)35-23-5-3-4-21(20-23)28-29(40-16-19-43-32(40)38-28)26-12-13-33-30(36-26)34-22-8-10-24(11-9-22)39-14-17-41-18-15-39/h1-13,16,19-20H,14-15,17-18H2,(H,35,37)(H,33,34,36)
InChIKeyUFQFHDHMMKMKAB-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.98
Rot. Bonds7

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

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 67005728) has the molecular formula C32H26N8O2S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID67005728
Molecular FormulaC32H26N8O2S
Molecular Weight586.68 g/mol
Exact Mass586.19
IUPAC NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1cc(Nc2nc3ccccc3o2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C32H26N8O2S/c1-2-7-27-25(6-1)37-31(42-27)35-23-5-3-4-21(20-23)28-29(40-16-19-43-32(40)38-28)26-12-13-33-30(36-26)34-22-8-10-24(11-9-22)39-14-17-41-18-15-39/h1-13,16,19-20H,14-15,17-18H2,(H,35,37)(H,33,34,36)
InChIKeyUFQFHDHMMKMKAB-UHFFFAOYSA-N
XLogP6.98
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine (CID 67005728) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine is c1cc(Nc2nc3ccccc3o2)cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is UFQFHDHMMKMKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N8O2S/c1-2-7-27-25(6-1)37-31(42-27)35-23-5-3-4-21(20-23)28-29(40-16-19-43-32(40)38-28)26-12-13-33-30(36-26)34-22-8-10-24(11-9-22)39-14-17-41-18-15-39/h1-13,16,19-20H,14-15,17-18H2,(H,35,37)(H,33,34,36).
What are the key properties of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine?
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 586.68 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 67005728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).