N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C35H33N7O2S — CID 118341859

About N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 118341859) has the molecular formula C35H33N7O2S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• PubChem CID: 118341859
• Molecular Formula: C35H33N7O2S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.24
• IUPAC Name: N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n2)CCS3)c1
• InChI: InChI=1S/C35H33N7O2S/c43-31(19-23-5-2-1-3-6-23)37-26-8-4-7-24(20-26)32-33(42-17-18-45-35(42)40-32)30-15-16-36-34(39-30)38-25-9-11-27(12-10-25)41-21-28-13-14-29(22-41)44-28/h1-12,15-16,20,28-29H,13-14,17-19,21-22H2,(H,37,43)(H,36,38,39)
• InChIKey: YISOGIYOHLPPEQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 118341859) is N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(N5CC6CCC(C5)O6)cc4)n2)CCS3)c1.

What is the InChIKey of N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

The InChIKey is YISOGIYOHLPPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O2S/c43-31(19-23-5-2-1-3-6-23)37-26-8-4-7-24(20-26)32-33(42-17-18-45-35(42)40-32)30-15-16-36-34(39-30)38-25-9-11-27(12-10-25)41-21-28-13-14-29(22-41)44-28/h1-12,15-16,20,28-29H,13-14,17-19,21-22H2,(H,37,43)(H,36,38,39).

What are the key properties of N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?

N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 615.76 g/mol, XLogP of 6.41, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 118341859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).