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

C29H31F4N5O3S — CID 122193873

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

3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193873) has the molecular formula C29H31F4N5O3S and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
• PubChem CID: 122193873
• Molecular Formula: C29H31F4N5O3S
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.21
• IUPAC Name: 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]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)C2CCCC2)nn1
• InChI: InChI=1S/C29H31F4N5O3S/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)42-16-34-21)25-14-38(37-36-25)22(9-10-40-2)23(39)15-41-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/m0/s1
• InChIKey: XNOSHWKNNVMTIA-JKDDQTOVSA-N
• XLogP: 5.87
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.87
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-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?

The IUPAC name of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193873) is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

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

The canonical SMILES for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]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)C2CCCC2)nn1.

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

The InChIKey is XNOSHWKNNVMTIA-JKDDQTOVSA-N. The full InChI is InChI=1S/C29H31F4N5O3S/c1-29(18-5-3-4-6-18,35-13-17-7-8-21-24(11-17)42-16-34-21)25-14-38(37-36-25)22(9-10-40-2)23(39)15-41-28-26(32)19(30)12-20(31)27(28)33/h7-8,11-12,14,16,18,22,35H,3-6,9-10,13,15H2,1-2H3/t22?,29-/m0/s1.

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

3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 605.66 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-5-methoxy-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).