methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C17H18N2O3S — CID 169194335

IUPACmethyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1nc3ccccc3s1)C2(C)C
InChIInChI=1S/C17H18N2O3S/c1-17(2)9-8-19(13(12(9)17)16(21)22-3)15(20)14-18-10-6-4-5-7-11(10)23-14/h4-7,9,12-13H,8H2,1-3H3/t9-,12-,13-/m0/s1
InChIKeyHTBYFPYVOGECGT-XDTLVQLUSA-N
MW330.41 g/mol
LogP2.57
Rot. Bonds2

About methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 169194335) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID169194335
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1nc3ccccc3s1)C2(C)C
InChIInChI=1S/C17H18N2O3S/c1-17(2)9-8-19(13(12(9)17)16(21)22-3)15(20)14-18-10-6-4-5-7-11(10)23-14/h4-7,9,12-13H,8H2,1-3H3/t9-,12-,13-/m0/s1
InChIKeyHTBYFPYVOGECGT-XDTLVQLUSA-N
XLogP2.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163407597
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 100816308
1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566831
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694225
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162442795
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 169194335) is methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)c1nc3ccccc3s1)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HTBYFPYVOGECGT-XDTLVQLUSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(2)9-8-19(13(12(9)17)16(21)22-3)15(20)14-18-10-6-4-5-7-11(10)23-14/h4-7,9,12-13H,8H2,1-3H3/t9-,12-,13-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-(1,3-benzothiazole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 169194335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).