2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C28H36N6O5S2 — CID 91445812

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91445812) has the molecular formula C28H36N6O5S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91445812
• Molecular Formula: C28H36N6O5S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: CCN(CC)CCN(C)c1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C28H36N6O5S2/c1-4-34(5-2)16-15-33(3)24-13-12-23-27(30-24)40-28(29-23)31-26(35)25(32-39-20-14-17-38-18-20)19-6-8-21(9-7-19)41(36,37)22-10-11-22/h6-9,12-13,20,22H,4-5,10-11,14-18H2,1-3H3,(H,29,31,35)/t20-/m1/s1
• InChIKey: PSGLCJOGSAPTBN-HXUWFJFHSA-N
• XLogP: 3.55
• TPSA: 126.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91445812) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CCN(CC)CCN(C)c1ccc2nc(NC(=O)C(=NO[C@@H]3CCOC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is PSGLCJOGSAPTBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36N6O5S2/c1-4-34(5-2)16-15-33(3)24-13-12-23-27(30-24)40-28(29-23)31-26(35)25(32-39-20-14-17-38-18-20)19-6-8-21(9-7-19)41(36,37)22-10-11-22/h6-9,12-13,20,22H,4-5,10-11,14-18H2,1-3H3,(H,29,31,35)/t20-/m1/s1.

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 600.77 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91445812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).