N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide

C26H35FN4O3S — CID 11364107

About N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide

N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide (PubChem CID 11364107) has the molecular formula C26H35FN4O3S and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide
• PubChem CID: 11364107
• Molecular Formula: C26H35FN4O3S
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.24
• IUPAC Name: N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide
• SMILES: CCCCCC(=O)Nc1nc2c(s1)CCCC2C(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1
• InChI: InChI=1S/C26H35FN4O3S/c1-3-4-5-9-23(32)28-26-29-24-19(7-6-8-22(24)35-26)25(33)31-14-12-30(13-15-31)17-18-10-11-21(34-2)20(27)16-18/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H,28,29,32)
• InChIKey: CCFDDBQBSFFTHZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?

The IUPAC name of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide (CID 11364107) is N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide.

What is the SMILES notation for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?

The canonical SMILES for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide is CCCCCC(=O)Nc1nc2c(s1)CCCC2C(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1.

What is the InChIKey of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?

The InChIKey is CCFDDBQBSFFTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O3S/c1-3-4-5-9-23(32)28-26-29-24-19(7-6-8-22(24)35-26)25(33)31-14-12-30(13-15-31)17-18-10-11-21(34-2)20(27)16-18/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H,28,29,32).

What are the key properties of N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?

N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide has a molecular weight of 502.66 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide is sourced from PubChem (CID 11364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).