3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea

C43H52ClN7O3S2 — CID 163278659

About 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea

3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea (PubChem CID 163278659) has the molecular formula C43H52ClN7O3S2 and a molecular weight of 814.52 g/mol. Its IUPAC name is 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea.

Molecular Properties

• Compound Name: 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea
• PubChem CID: 163278659
• Molecular Formula: C43H52ClN7O3S2
• Molecular Weight: 814.52 g/mol
• Exact Mass: 813.33
• IUPAC Name: 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea
• SMILES: CCN(C(=O)NC(CCCCCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)c1cnc(C)s1)C(C)c1cc(-c2cn3ccnc3c(Cl)n2)c(OC)cn1
• InChI: InChI=1S/C43H52ClN7O3S2/c1-8-51(30(2)36-26-34(38(53-7)27-47-36)37-29-50-24-23-45-41(50)40(44)48-37)42(52)49-35(39-28-46-31(3)55-39)22-16-11-17-25-54-56(43(4,5)6,32-18-12-9-13-19-32)33-20-14-10-15-21-33/h9-10,12-15,18-21,23-24,26-30,35H,8,11,16-17,22,25H2,1-7H3,(H,49,52)
• InChIKey: CFSVSHCPCOUFBV-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.52
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea?

The IUPAC name of 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea (CID 163278659) is 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea.

What is the SMILES notation for 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea?

The canonical SMILES for 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea is CCN(C(=O)NC(CCCCCOS(c1ccccc1)(c1ccccc1)C(C)(C)C)c1cnc(C)s1)C(C)c1cc(-c2cn3ccnc3c(Cl)n2)c(OC)cn1.

What is the InChIKey of 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea?

The InChIKey is CFSVSHCPCOUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClN7O3S2/c1-8-51(30(2)36-26-34(38(53-7)27-47-36)37-29-50-24-23-45-41(50)40(44)48-37)42(52)49-35(39-28-46-31(3)55-39)22-16-11-17-25-54-56(43(4,5)6,32-18-12-9-13-19-32)33-20-14-10-15-21-33/h9-10,12-15,18-21,23-24,26-30,35H,8,11,16-17,22,25H2,1-7H3,(H,49,52).

What are the key properties of 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea?

3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea has a molecular weight of 814.52 g/mol, XLogP of 11.27, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-1-(2-methyl-1,3-thiazol-5-yl)hexyl]-1-[1-[4-(8-chloroimidazo[1,2-a]pyrazin-6-yl)-5-methoxy-2-pyridinyl]ethyl]-1-ethylurea is sourced from PubChem (CID 163278659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).