3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C27H29F4N5O3S — CID 122193870

About 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193870) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
• PubChem CID: 122193870
• Molecular Formula: C27H29F4N5O3S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
• SMILES: COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1
• InChI: InChI=1S/C27H29F4N5O3S/c1-15(2)27(3,33-11-16-5-6-19-22(9-16)40-14-32-19)23-12-36(35-34-23)20(7-8-38-4)21(37)13-39-26-24(30)17(28)10-18(29)25(26)31/h5-6,9-10,12,14-15,20,33H,7-8,11,13H2,1-4H3/t20?,27-/m0/s1
• InChIKey: BFNJAXKMPJHXHW-OHMHCFLMSA-N
• XLogP: 5.33
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The IUPAC name of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193870) is 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

What is the SMILES notation for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The canonical SMILES for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is COCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1.

What is the InChIKey of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The InChIKey is BFNJAXKMPJHXHW-OHMHCFLMSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-15(2)27(3,33-11-16-5-6-19-22(9-16)40-14-32-19)23-12-36(35-34-23)20(7-8-38-4)21(37)13-39-26-24(30)17(28)10-18(29)25(26)31/h5-6,9-10,12,14-15,20,33H,7-8,11,13H2,1-4H3/t20?,27-/m0/s1.

What are the key properties of 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 579.62 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-(1,3-benzothiazol-6-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).