2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one

C25H29N5O2S — CID 175638535

About 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one

2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175638535) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175638535
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=C(Nc1cnc(N)c(C)c1)C(=O)N1CC(C)CC[C@@H]1c1ccc2sc(C3COC3)nc2c1
• InChI: InChI=1S/C25H29N5O2S/c1-14-4-6-21(17-5-7-22-20(9-17)29-24(33-22)18-12-32-13-18)30(11-14)25(31)16(3)28-19-8-15(2)23(26)27-10-19/h5,7-10,14,18,21,28H,3-4,6,11-13H2,1-2H3,(H2,26,27)/t14?,21-/m1/s1
• InChIKey: CQFAPZFVHKCGCC-OKKPIIHCSA-N
• XLogP: 4.62
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 175638535) is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one is C=C(Nc1cnc(N)c(C)c1)C(=O)N1CC(C)CC[C@@H]1c1ccc2sc(C3COC3)nc2c1.

What is the InChIKey of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is CQFAPZFVHKCGCC-OKKPIIHCSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-14-4-6-21(17-5-7-22-20(9-17)29-24(33-22)18-12-32-13-18)30(11-14)25(31)16(3)28-19-8-15(2)23(26)27-10-19/h5,7-10,14,18,21,28H,3-4,6,11-13H2,1-2H3,(H2,26,27)/t14?,21-/m1/s1.

What are the key properties of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?

2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 463.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-1-[(2R)-5-methyl-2-[2-(oxetan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175638535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).