N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C20H21N3O4S — CID 97414527

IUPACN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccsc1
InChIInChI=1S/C20H21N3O4S/c1-27-16(13-4-6-28-11-13)10-21-19(25)20(26)22-15-7-12-3-2-5-23-17(24)9-14(8-15)18(12)23/h4,6-8,11,16H,2-3,5,9-10H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyVOQJOEFIZASIMP-INIZCTEOSA-N
MW399.47 g/mol
LogP2.03
Rot. Bonds5

About N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 97414527) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID97414527
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccsc1
InChIInChI=1S/C20H21N3O4S/c1-27-16(13-4-6-28-11-13)10-21-19(25)20(26)22-15-7-12-3-2-5-23-17(24)9-14(8-15)18(12)23/h4,6-8,11,16H,2-3,5,9-10H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyVOQJOEFIZASIMP-INIZCTEOSA-N
XLogP2.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 97414527) is N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is CO[C@@H](CNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2)c1ccsc1.
What is the InChIKey of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is VOQJOEFIZASIMP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-16(13-4-6-28-11-13)10-21-19(25)20(26)22-15-7-12-3-2-5-23-17(24)9-14(8-15)18(12)23/h4,6-8,11,16H,2-3,5,9-10H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 399.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 97414527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).