(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one

C18H21FN4O2S — CID 167445484

IUPAC(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
SMILESCN(C)[C@@H]1[C@@H](CF)C[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H21FN4O2S/c1-22(2)16-9(8-19)7-11-15(16)20-17(24)23(11)18-21-14-10-5-6-25-12(10)3-4-13(14)26-18/h3-4,9,11,15-16H,5-8H2,1-2H3,(H,20,24)/t9-,11-,15-,16-/m1/s1
InChIKeyRICSMZBWVXUVOW-JEGMJTAISA-N
MW376.46 g/mol
LogP2.42
Rot. Bonds3

About (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one

(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one (PubChem CID 167445484) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
PubChem CID167445484
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
SMILESCN(C)[C@@H]1[C@@H](CF)C[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C18H21FN4O2S/c1-22(2)16-9(8-19)7-11-15(16)20-17(24)23(11)18-21-14-10-5-6-25-12(10)3-4-13(14)26-18/h3-4,9,11,15-16H,5-8H2,1-2H3,(H,20,24)/t9-,11-,15-,16-/m1/s1
InChIKeyRICSMZBWVXUVOW-JEGMJTAISA-N
XLogP2.42
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The IUPAC name of (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one (CID 167445484) is (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one.
What is the SMILES notation for (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The canonical SMILES for (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one is CN(C)[C@@H]1[C@@H](CF)C[C@@H]2[C@H]1NC(=O)N2c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
The InChIKey is RICSMZBWVXUVOW-JEGMJTAISA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-22(2)16-9(8-19)7-11-15(16)20-17(24)23(11)18-21-14-10-5-6-25-12(10)3-4-13(14)26-18/h3-4,9,11,15-16H,5-8H2,1-2H3,(H,20,24)/t9-,11-,15-,16-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one?
(3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-5-(fluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one is sourced from PubChem (CID 167445484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).