1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one

C17H20N2O3S — CID 110014955

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one
SMILESO=C(C(O)C(O)c1nc2ccccc2s1)N1CC2CCCC2C1
InChIInChI=1S/C17H20N2O3S/c20-14(16-18-12-6-1-2-7-13(12)23-16)15(21)17(22)19-8-10-4-3-5-11(10)9-19/h1-2,6-7,10-11,14-15,20-21H,3-5,8-9H2
InChIKeyAFTHSLKPYXQNLU-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.95
Rot. Bonds3

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one (PubChem CID 110014955) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one
PubChem CID110014955
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one
SMILESO=C(C(O)C(O)c1nc2ccccc2s1)N1CC2CCCC2C1
InChIInChI=1S/C17H20N2O3S/c20-14(16-18-12-6-1-2-7-13(12)23-16)15(21)17(22)19-8-10-4-3-5-11(10)9-19/h1-2,6-7,10-11,14-15,20-21H,3-5,8-9H2
InChIKeyAFTHSLKPYXQNLU-UHFFFAOYSA-N
XLogP1.95
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one (CID 110014955) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one is O=C(C(O)C(O)c1nc2ccccc2s1)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one?
The InChIKey is AFTHSLKPYXQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-14(16-18-12-6-1-2-7-13(12)23-16)15(21)17(22)19-8-10-4-3-5-11(10)9-19/h1-2,6-7,10-11,14-15,20-21H,3-5,8-9H2.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one has a molecular weight of 332.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 110014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).