(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone

C30H39N5O2S — CID 10186910

About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10186910) has the molecular formula C30H39N5O2S and a molecular weight of 533.74 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 10186910
• Molecular Formula: C30H39N5O2S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.28
• IUPAC Name: (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1nc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cs1
• InChI: InChI=1S/C30H39N5O2S/c1-22-10-17-35(37)23(2)28(22)29(36)32-18-13-30(4,14-19-32)33-15-11-27(12-16-33)34(26-8-6-5-7-9-26)20-25-21-38-24(3)31-25/h5-10,17,21,27H,11-16,18-20H2,1-4H3
• InChIKey: DNXMKFAIRKHJIZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 66.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone (CID 10186910) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone is Cc1nc(CN(c2ccccc2)C2CCN(C3(C)CCN(C(=O)c4c(C)cc[n+]([O-])c4C)CC3)CC2)cs1.

What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is DNXMKFAIRKHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2S/c1-22-10-17-35(37)23(2)28(22)29(36)32-18-13-30(4,14-19-32)33-15-11-27(12-16-33)34(26-8-6-5-7-9-26)20-25-21-38-24(3)31-25/h5-10,17,21,27H,11-16,18-20H2,1-4H3.

What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone?

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 533.74 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10186910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).