N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

C22H22N4O3S — CID 154667679

About N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 154667679) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 154667679
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
• SMILES: Cn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#CC(C)(C)O)c3)cs2)c1
• InChI: InChI=1S/C22H22N4O3S/c1-22(2,29)9-7-15-5-4-6-16(11-15)18-14-30-21(24-18)25-19(27)12-23-20(28)17-8-10-26(3)13-17/h4-6,8,10-11,13-14,29H,12H2,1-3H3,(H,23,28)(H,24,25,27)
• InChIKey: LKQXVOIMBVGJHL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (CID 154667679) is N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#CC(C)(C)O)c3)cs2)c1.

What is the InChIKey of N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The InChIKey is LKQXVOIMBVGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2,29)9-7-15-5-4-6-16(11-15)18-14-30-21(24-18)25-19(27)12-23-20(28)17-8-10-26(3)13-17/h4-6,8,10-11,13-14,29H,12H2,1-3H3,(H,23,28)(H,24,25,27).

What are the key properties of N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 154667679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).