5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide

C28H33F2N6O4S+ — CID 144651429

About 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide (PubChem CID 144651429) has the molecular formula C28H33F2N6O4S+ and a molecular weight of 587.67 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide
• PubChem CID: 144651429
• Molecular Formula: C28H33F2N6O4S+
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.22
• IUPAC Name: 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide
• SMILES: CNC1(N(C)C(=O)C2=C(O)C(=O)C(c3nnc(Cc4ccc(F)cc4F)s3)=C[NH2+]2)CCC(C(=O)NC2(C)CC2)CC1
• InChI: InChI=1S/C28H32F2N6O4S/c1-27(10-11-27)33-24(39)15-6-8-28(31-2,9-7-15)36(3)26(40)21-23(38)22(37)18(14-32-21)25-35-34-20(41-25)12-16-4-5-17(29)13-19(16)30/h4-5,13-15,31,38H,6-12H2,1-3H3,(H,32,37)(H,33,39)/p+1
• InChIKey: USSZOFQVTWYJOB-UHFFFAOYSA-O
• XLogP: 1.90
• TPSA: 141.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide?

The IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide (CID 144651429) is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide.

What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide?

The canonical SMILES for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide is CNC1(N(C)C(=O)C2=C(O)C(=O)C(c3nnc(Cc4ccc(F)cc4F)s3)=C[NH2+]2)CCC(C(=O)NC2(C)CC2)CC1.

What is the InChIKey of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide?

The InChIKey is USSZOFQVTWYJOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32F2N6O4S/c1-27(10-11-27)33-24(39)15-6-8-28(31-2,9-7-15)36(3)26(40)21-23(38)22(37)18(14-32-21)25-35-34-20(41-25)12-16-4-5-17(29)13-19(16)30/h4-5,13-15,31,38H,6-12H2,1-3H3,(H,32,37)(H,33,39)/p+1.

What are the key properties of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide?

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 144651429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).