[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate

C26H32N4O4S — CID 91118557

IUPAC[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H](c1cccc(-c2cccs2)c1)C(C)(C)C)C(=O)C1ON1c1ccn[nH]1
InChIInChI=1S/C26H32N4O4S/c1-5-6-11-19(22(31)24-30(34-24)21-13-14-27-29-21)28-25(32)33-23(26(2,3)4)18-10-7-9-17(16-18)20-12-8-15-35-20/h7-10,12-16,19,23-24H,5-6,11H2,1-4H3,(H,27,29)(H,28,32)/t19-,23-,24?,30?/m0/s1
InChIKeyUTBFNLKIMGNBPE-VAYCFEEUSA-N
MW496.63 g/mol
LogP5.86
Rot. Bonds10

About [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate

[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate (PubChem CID 91118557) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate
PubChem CID91118557
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H](c1cccc(-c2cccs2)c1)C(C)(C)C)C(=O)C1ON1c1ccn[nH]1
InChIInChI=1S/C26H32N4O4S/c1-5-6-11-19(22(31)24-30(34-24)21-13-14-27-29-21)28-25(32)33-23(26(2,3)4)18-10-7-9-17(16-18)20-12-8-15-35-20/h7-10,12-16,19,23-24H,5-6,11H2,1-4H3,(H,27,29)(H,28,32)/t19-,23-,24?,30?/m0/s1
InChIKeyUTBFNLKIMGNBPE-VAYCFEEUSA-N
XLogP5.86
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate 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 [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate?
The IUPAC name of [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate (CID 91118557) is [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate.
What is the SMILES notation for [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate?
The canonical SMILES for [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H](c1cccc(-c2cccs2)c1)C(C)(C)C)C(=O)C1ON1c1ccn[nH]1.
What is the InChIKey of [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate?
The InChIKey is UTBFNLKIMGNBPE-VAYCFEEUSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-5-6-11-19(22(31)24-30(34-24)21-13-14-27-29-21)28-25(32)33-23(26(2,3)4)18-10-7-9-17(16-18)20-12-8-15-35-20/h7-10,12-16,19,23-24H,5-6,11H2,1-4H3,(H,27,29)(H,28,32)/t19-,23-,24?,30?/m0/s1.
What are the key properties of [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate?
[(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate has a molecular weight of 496.63 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dimethyl-1-(3-thiophen-2-ylphenyl)propyl] N-[(2S)-1-oxo-1-[2-(1H-pyrazol-5-yl)oxaziridin-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 91118557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).