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

C32H34N4O7S — CID 135322058

IUPAC[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate
SMILESCC(NC(=O)c1cnsn1)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C32H34N4O7S/c1-19(34-30(38)27-16-33-44-35-27)29(22-8-6-21(7-9-22)20-4-5-20)42-25-12-10-23(11-13-25)32(40)43-26-3-2-14-36(17-26)31(39)24-15-28(37)41-18-24/h6-13,16,19-20,24,26,29H,2-5,14-15,17-18H2,1H3,(H,34,38)/t19?,24-,26+,29?/m1/s1
InChIKeyHUYQLDZAGTYCKD-ZKKIFMTJSA-N
MW618.71 g/mol
LogP4.07
Rot. Bonds10

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

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate (PubChem CID 135322058) has the molecular formula C32H34N4O7S and a molecular weight of 618.71 g/mol. Its IUPAC name is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate.

Molecular Properties

Compound Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate
PubChem CID135322058
Molecular FormulaC32H34N4O7S
Molecular Weight618.71 g/mol
Exact Mass618.21
IUPAC Name[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate
SMILESCC(NC(=O)c1cnsn1)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C32H34N4O7S/c1-19(34-30(38)27-16-33-44-35-27)29(22-8-6-21(7-9-22)20-4-5-20)42-25-12-10-23(11-13-25)32(40)43-26-3-2-14-36(17-26)31(39)24-15-28(37)41-18-24/h6-13,16,19-20,24,26,29H,2-5,14-15,17-18H2,1H3,(H,34,38)/t19?,24-,26+,29?/m1/s1
InChIKeyHUYQLDZAGTYCKD-ZKKIFMTJSA-N
XLogP4.07
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.71
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate?
The IUPAC name of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate (CID 135322058) is [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate.
What is the SMILES notation for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate?
The canonical SMILES for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate is CC(NC(=O)c1cnsn1)C(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-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate?
The InChIKey is HUYQLDZAGTYCKD-ZKKIFMTJSA-N. The full InChI is InChI=1S/C32H34N4O7S/c1-19(34-30(38)27-16-33-44-35-27)29(22-8-6-21(7-9-22)20-4-5-20)42-25-12-10-23(11-13-25)32(40)43-26-3-2-14-36(17-26)31(39)24-15-28(37)41-18-24/h6-13,16,19-20,24,26,29H,2-5,14-15,17-18H2,1H3,(H,34,38)/t19?,24-,26+,29?/m1/s1.
What are the key properties of [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate?
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate has a molecular weight of 618.71 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-(1,2,5-thiadiazole-3-carbonylamino)propoxy]benzoate is sourced from PubChem (CID 135322058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).