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

C25H36N2O4S — CID 11798214

IUPAC(2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](NOCc1ccccc1)C1CCCCC1)[C@H]3C2
InChIInChI=1S/C25H36N2O4S/c1-24(2)20-13-14-25(24)17-32(29,30)27(21(25)15-20)23(28)22(19-11-7-4-8-12-19)26-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,19-22,26H,4,7-8,11-17H2,1-2H3/t20-,21-,22-,25-/m0/s1
InChIKeyASKQILDMCDDMFQ-UEOMBKFZSA-N
MW460.64 g/mol
LogP4.02
Rot. Bonds6

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

(2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone (PubChem CID 11798214) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone
PubChem CID11798214
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name(2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](NOCc1ccccc1)C1CCCCC1)[C@H]3C2
InChIInChI=1S/C25H36N2O4S/c1-24(2)20-13-14-25(24)17-32(29,30)27(21(25)15-20)23(28)22(19-11-7-4-8-12-19)26-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,19-22,26H,4,7-8,11-17H2,1-2H3/t20-,21-,22-,25-/m0/s1
InChIKeyASKQILDMCDDMFQ-UEOMBKFZSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone?
The IUPAC name of (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone (CID 11798214) is (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone.
What is the SMILES notation for (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone?
The canonical SMILES for (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@@H](NOCc1ccccc1)C1CCCCC1)[C@H]3C2.
What is the InChIKey of (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone?
The InChIKey is ASKQILDMCDDMFQ-UEOMBKFZSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-24(2)20-13-14-25(24)17-32(29,30)27(21(25)15-20)23(28)22(19-11-7-4-8-12-19)26-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,19-22,26H,4,7-8,11-17H2,1-2H3/t20-,21-,22-,25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone?
(2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone has a molecular weight of 460.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(phenylmethoxyamino)ethanone is sourced from PubChem (CID 11798214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).