1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one

C23H30N6O2S — CID 146425150

About 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one

1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one (PubChem CID 146425150) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 146425150
• Molecular Formula: C23H30N6O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1
• InChI: InChI=1S/C23H30N6O2S/c1-3-5-22(30)29-7-4-6-19(16-29)25-20-12-18(15-28-8-10-31-11-9-28)13-21(26-20)27-23-24-14-17(2)32-23/h12-14,19H,4,6-11,15-16H2,1-2H3,(H2,24,25,26,27)
• InChIKey: GNXIHWLECJIKNB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one (CID 146425150) is 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3ncc(C)s3)n2)C1.

What is the InChIKey of 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is GNXIHWLECJIKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-3-5-22(30)29-7-4-6-19(16-29)25-20-12-18(15-28-8-10-31-11-9-28)13-21(26-20)27-23-24-14-17(2)32-23/h12-14,19H,4,6-11,15-16H2,1-2H3,(H2,24,25,26,27).

What are the key properties of 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one?

1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 454.60 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[(5-methyl-1,3-thiazol-2-yl)amino]-4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 146425150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).