N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide

C27H33F3N4O2S — CID 58966271

About N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide

N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58966271) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 58966271
• Molecular Formula: C27H33F3N4O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide
• SMILES: CCCCCOc1ccc(N(C(=O)C(C)C)c2nc(-c3ccc(CN(C)C)nc3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C27H33F3N4O2S/c1-6-7-8-13-36-24-12-11-21(14-22(24)27(28,29)30)34(25(35)18(2)3)26-32-23(17-37-26)19-9-10-20(31-15-19)16-33(4)5/h9-12,14-15,17-18H,6-8,13,16H2,1-5H3
• InChIKey: HVBHPLDRGRYYSK-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide (CID 58966271) is N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide is CCCCCOc1ccc(N(C(=O)C(C)C)c2nc(-c3ccc(CN(C)C)nc3)cs2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is HVBHPLDRGRYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c1-6-7-8-13-36-24-12-11-21(14-22(24)27(28,29)30)34(25(35)18(2)3)26-32-23(17-37-26)19-9-10-20(31-15-19)16-33(4)5/h9-12,14-15,17-18H,6-8,13,16H2,1-5H3.

What are the key properties of N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide?

N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 534.65 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]-2-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58966271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).