1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C21H28N6O2S — CID 156562910

About 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156562910) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 156562910
• Molecular Formula: C21H28N6O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.20
• IUPAC Name: 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3nccs3)n2)C1
• InChI: InChI=1S/C21H28N6O2S/c1-2-20(28)27-6-3-4-17(15-27)23-18-12-16(14-26-7-9-29-10-8-26)13-19(24-18)25-21-22-5-11-30-21/h2,5,11-13,17H,1,3-4,6-10,14-15H2,(H2,22,23,24,25)
• InChIKey: WTSKFCWCCLOYTI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 156562910) is 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2cc(CN3CCOCC3)cc(Nc3nccs3)n2)C1.

What is the InChIKey of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WTSKFCWCCLOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-2-20(28)27-6-3-4-17(15-27)23-18-12-16(14-26-7-9-29-10-8-26)13-19(24-18)25-21-22-5-11-30-21/h2,5,11-13,17H,1,3-4,6-10,14-15H2,(H2,22,23,24,25).

What are the key properties of 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 428.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(morpholin-4-ylmethyl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156562910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).