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

C30H33F4N5O2S — CID 122193871

IUPAC3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C2CCCC2)nn1
InChIInChI=1S/C30H33F4N5O2S/c1-3-4-9-23(24(40)16-41-29-27(33)20(31)13-21(32)28(29)34)39-15-26(37-38-39)30(2,19-7-5-6-8-19)36-14-18-10-11-22-25(12-18)42-17-35-22/h10-13,15,17,19,23,36H,3-9,14,16H2,1-2H3/t23?,30-/m0/s1
InChIKeyOQDQGSSUGQXEKZ-POYPGSECSA-N
MW603.69 g/mol
LogP7.02
Rot. Bonds13

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

3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 122193871) has the molecular formula C30H33F4N5O2S and a molecular weight of 603.69 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
PubChem CID122193871
Molecular FormulaC30H33F4N5O2S
Molecular Weight603.69 g/mol
Exact Mass603.23
IUPAC Name3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
SMILESCCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C2CCCC2)nn1
InChIInChI=1S/C30H33F4N5O2S/c1-3-4-9-23(24(40)16-41-29-27(33)20(31)13-21(32)28(29)34)39-15-26(37-38-39)30(2,19-7-5-6-8-19)36-14-18-10-11-22-25(12-18)42-17-35-22/h10-13,15,17,19,23,36H,3-9,14,16H2,1-2H3/t23?,30-/m0/s1
InChIKeyOQDQGSSUGQXEKZ-POYPGSECSA-N
XLogP7.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The IUPAC name of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 122193871) is 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The canonical SMILES for 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(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]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
The InChIKey is OQDQGSSUGQXEKZ-POYPGSECSA-N. The full InChI is InChI=1S/C30H33F4N5O2S/c1-3-4-9-23(24(40)16-41-29-27(33)20(31)13-21(32)28(29)34)39-15-26(37-38-39)30(2,19-7-5-6-8-19)36-14-18-10-11-22-25(12-18)42-17-35-22/h10-13,15,17,19,23,36H,3-9,14,16H2,1-2H3/t23?,30-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?
3-[4-[(1S)-1-(1,3-benzothiazol-6-ylmethylamino)-1-cyclopentylethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 603.69 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 122193871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).