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

C28H31F4N5O2S — CID 42641701

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

(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 42641701) has the molecular formula C28H31F4N5O2S and a molecular weight of 577.65 g/mol. Its IUPAC name is (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• PubChem CID: 42641701
• Molecular Formula: C28H31F4N5O2S
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.21
• IUPAC Name: (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• SMILES: CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3scnc3c2)C(C)C)nn1
• InChI: InChI=1S/C28H31F4N5O2S/c1-5-6-7-21(22(38)14-39-27-25(31)18(29)11-19(30)26(27)32)37-13-24(35-36-37)28(4,16(2)3)34-12-17-8-9-23-20(10-17)33-15-40-23/h8-11,13,15-16,21,34H,5-7,12,14H2,1-4H3/t21-,28-/m0/s1
• InChIKey: MNWHQZQHJDSDGU-KMRXNPHXSA-N
• XLogP: 6.48
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	6.48
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 (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The IUPAC name of (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 42641701) is (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

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

The canonical SMILES for (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3scnc3c2)C(C)C)nn1.

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

The InChIKey is MNWHQZQHJDSDGU-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H31F4N5O2S/c1-5-6-7-21(22(38)14-39-27-25(31)18(29)11-19(30)26(27)32)37-13-24(35-36-37)28(4,16(2)3)34-12-17-8-9-23-20(10-17)33-15-40-23/h8-11,13,15-16,21,34H,5-7,12,14H2,1-4H3/t21-,28-/m0/s1.

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

(3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 577.65 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(2S)-2-(1,3-benzothiazol-5-ylmethylamino)-3-methylbutan-2-yl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 42641701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).