N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C24H29N5O6S2 — CID 91588919

About N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91588919) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

• Compound Name: N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• PubChem CID: 91588919
• Molecular Formula: C24H29N5O6S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.16
• IUPAC Name: N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2nc3ccc(N(C)C)nc3s2)cc1
• InChI: InChI=1S/C24H29N5O6S2/c1-29(2)20-10-9-19-23(26-20)36-24(25-19)27-22(30)21(28-35-17-11-13-34-15-17)16-5-7-18(8-6-16)37(31,32)14-4-12-33-3/h5-10,17H,4,11-15H2,1-3H3,(H,25,27,30)/t17-/m1/s1
• InChIKey: XUGXPHAJCKZGCH-QGZVFWFLSA-N
• XLogP: 2.72
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The IUPAC name of N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91588919) is N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

What is the SMILES notation for N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The canonical SMILES for N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2nc3ccc(N(C)C)nc3s2)cc1.

What is the InChIKey of N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

The InChIKey is XUGXPHAJCKZGCH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-29(2)20-10-9-19-23(26-20)36-24(25-19)27-22(30)21(28-35-17-11-13-34-15-17)16-5-7-18(8-6-16)37(31,32)14-4-12-33-3/h5-10,17H,4,11-15H2,1-3H3,(H,25,27,30)/t17-/m1/s1.

What are the key properties of N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?

N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 547.66 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91588919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).