N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide

C28H29F4N5O3S — CID 122193868

About N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide

N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122193868) has the molecular formula C28H29F4N5O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 122193868
• Molecular Formula: C28H29F4N5O3S
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.19
• IUPAC Name: N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide
• SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncsc3c2)C(C)C)nn1
• InChI: InChI=1S/C28H29F4N5O3S/c1-5-6-7-20(21(38)13-40-26-24(31)17(29)11-18(30)25(26)32)37-12-23(35-36-37)28(4,15(2)3)34-27(39)16-8-9-19-22(10-16)41-14-33-19/h8-12,14-15,20H,5-7,13H2,1-4H3,(H,34,39)/t20?,28-/m0/s1
• InChIKey: VCCYIWMCXDRTJQ-GPIXMLASSA-N
• XLogP: 6.12
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide (CID 122193868) is N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NC(=O)c2ccc3ncsc3c2)C(C)C)nn1.

What is the InChIKey of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is VCCYIWMCXDRTJQ-GPIXMLASSA-N. The full InChI is InChI=1S/C28H29F4N5O3S/c1-5-6-7-20(21(38)13-40-26-24(31)17(29)11-18(30)25(26)32)37-12-23(35-36-37)28(4,15(2)3)34-27(39)16-8-9-19-22(10-16)41-14-33-19/h8-12,14-15,20H,5-7,13H2,1-4H3,(H,34,39)/t20?,28-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide?

N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-2-[1-[2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]triazol-4-yl]butan-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122193868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).