N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C23H22N4O6S2 — CID 175192415

About N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 175192415) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 175192415
• Molecular Formula: C23H22N4O6S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: COC1(C#Cc2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)COC1
• InChI: InChI=1S/C23H22N4O6S2/c1-32-23(14-33-15-23)8-6-16-4-3-5-17(10-16)19-13-34-22(25-19)26-20(28)11-24-21(29)18-7-9-27(12-18)35(2,30)31/h3-5,7,9-10,12-13H,11,14-15H2,1-2H3,(H,24,29)(H,25,26,28)
• InChIKey: VBWYBDJPUDBHBY-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 175192415) is N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is COC1(C#Cc2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)c2)COC1.

What is the InChIKey of N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is VBWYBDJPUDBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-32-23(14-33-15-23)8-6-16-4-3-5-17(10-16)19-13-34-22(25-19)26-20(28)11-24-21(29)18-7-9-27(12-18)35(2,30)31/h3-5,7,9-10,12-13H,11,14-15H2,1-2H3,(H,24,29)(H,25,26,28).

What are the key properties of N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-(3-methoxyoxetan-3-yl)ethynyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 175192415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).