[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate

C33H35N3O7S — CID 135322154

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate
SMILESC[C@H](NC(=O)c1ccns1)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H35N3O7S/c1-20(35-31(38)28-14-15-34-44-28)30(23-8-6-22(7-9-23)21-4-5-21)42-26-12-10-24(11-13-26)33(40)43-27-3-2-16-36(18-27)32(39)25-17-29(37)41-19-25/h6-15,20-21,25,27,30H,2-5,16-19H2,1H3,(H,35,38)/t20-,25+,27-,30-/m0/s1
InChIKeyQCWFTKNSNYXLNZ-YEHBYBCVSA-N
MW617.72 g/mol
LogP4.67
Rot. Bonds10

About [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate (PubChem CID 135322154) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate.

Molecular Properties

Compound Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate
PubChem CID135322154
Molecular FormulaC33H35N3O7S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate
SMILESC[C@H](NC(=O)c1ccns1)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C33H35N3O7S/c1-20(35-31(38)28-14-15-34-44-28)30(23-8-6-22(7-9-23)21-4-5-21)42-26-12-10-24(11-13-26)33(40)43-27-3-2-16-36(18-27)32(39)25-17-29(37)41-19-25/h6-15,20-21,25,27,30H,2-5,16-19H2,1H3,(H,35,38)/t20-,25+,27-,30-/m0/s1
InChIKeyQCWFTKNSNYXLNZ-YEHBYBCVSA-N
XLogP4.67
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate?
The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate (CID 135322154) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate.
What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate?
The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate is C[C@H](NC(=O)c1ccns1)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1.
What is the InChIKey of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate?
The InChIKey is QCWFTKNSNYXLNZ-YEHBYBCVSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-20(35-31(38)28-14-15-34-44-28)30(23-8-6-22(7-9-23)21-4-5-21)42-26-12-10-24(11-13-26)33(40)43-27-3-2-16-36(18-27)32(39)25-17-29(37)41-19-25/h6-15,20-21,25,27,30H,2-5,16-19H2,1H3,(H,35,38)/t20-,25+,27-,30-/m0/s1.
What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate has a molecular weight of 617.72 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-(1,2-thiazole-5-carbonylamino)propoxy]benzoate is sourced from PubChem (CID 135322154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).