(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

C20H26N2O3S — CID 10429508

IUPAC(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C1CN1Cc1ccccc1)[C@H]3C2
InChIInChI=1S/C20H26N2O3S/c1-19(2)15-8-9-20(19)13-26(24,25)22(17(20)10-15)18(23)16-12-21(16)11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3/t15-,16?,17-,20-,21?/m0/s1
InChIKeyLJGWNKPLKIJGBN-FFZPSUSOSA-N
MW374.51 g/mol
LogP2.24
Rot. Bonds3

About (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone

(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (PubChem CID 10429508) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.

Molecular Properties

Compound Name(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
PubChem CID10429508
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C1CN1Cc1ccccc1)[C@H]3C2
InChIInChI=1S/C20H26N2O3S/c1-19(2)15-8-9-20(19)13-26(24,25)22(17(20)10-15)18(23)16-12-21(16)11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3/t15-,16?,17-,20-,21?/m0/s1
InChIKeyLJGWNKPLKIJGBN-FFZPSUSOSA-N
XLogP2.24
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone with MolForge

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Related Compounds

CID 102446434
CID 102446434
(1S,5R,6R)-8-benzyl-6-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methylidene-3,8-diazabicyclo[3.2.1]octan-2-one
CID 11408780
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
CID 134926428
(Z)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-phenylmethoxypent-2-en-1-one
CID 10644869
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
(2S)-2-(2,4-dichlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 141179149

Frequently Asked Questions

What is the IUPAC name of (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The IUPAC name of (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone (CID 10429508) is (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone.
What is the SMILES notation for (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The canonical SMILES for (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C1CN1Cc1ccccc1)[C@H]3C2.
What is the InChIKey of (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
The InChIKey is LJGWNKPLKIJGBN-FFZPSUSOSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-19(2)15-8-9-20(19)13-26(24,25)22(17(20)10-15)18(23)16-12-21(16)11-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3/t15-,16?,17-,20-,21?/m0/s1.
What are the key properties of (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone?
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone has a molecular weight of 374.51 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone is sourced from PubChem (CID 10429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).