5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C23H33N5O3S — CID 159406617

About 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 159406617) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 159406617
• Molecular Formula: C23H33N5O3S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.23
• IUPAC Name: 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C
• InChI: InChI=1S/C23H33N5O3S/c1-13-11-16(26-22(3,4)5)24-12-15(13)18-17(21(30)28-10-8-9-14(28)2)25-20(32-18)19(29)27-23(6,7)31/h11-12,14,31H,8-10H2,1-7H3,(H,24,26)(H,27,29)/t14-/m0/s1
• InChIKey: OFEYQDBZVHIHBY-AWEZNQCLSA-N
• XLogP: 3.81
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 159406617) is 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC(C)(C)O)nc1C(=O)N1CCC[C@@H]1C.

What is the InChIKey of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is OFEYQDBZVHIHBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-13-11-16(26-22(3,4)5)24-12-15(13)18-17(21(30)28-10-8-9-14(28)2)25-20(32-18)19(29)27-23(6,7)31/h11-12,14,31H,8-10H2,1-7H3,(H,24,26)(H,27,29)/t14-/m0/s1.

What are the key properties of 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(tert-butylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxypropan-2-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 159406617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).