N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide

C16H21N3O4S — CID 91294112

IUPACN-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide
SMILESCCN(C(=O)S(C)(=O)=O)c1cccc2c1CC1(CC2)COC(N)=N1
InChIInChI=1S/C16H21N3O4S/c1-3-19(15(20)24(2,21)22)13-6-4-5-11-7-8-16(9-12(11)13)10-23-14(17)18-16/h4-6H,3,7-10H2,1-2H3,(H2,17,18)
InChIKeyQPWUINFMGROCKH-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.25
Rot. Bonds2

About N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide

N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide (PubChem CID 91294112) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide.

Molecular Properties

Compound NameN-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide
PubChem CID91294112
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide
SMILESCCN(C(=O)S(C)(=O)=O)c1cccc2c1CC1(CC2)COC(N)=N1
InChIInChI=1S/C16H21N3O4S/c1-3-19(15(20)24(2,21)22)13-6-4-5-11-7-8-16(9-12(11)13)10-23-14(17)18-16/h4-6H,3,7-10H2,1-2H3,(H2,17,18)
InChIKeyQPWUINFMGROCKH-UHFFFAOYSA-N
XLogP1.25
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide?
The IUPAC name of N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide (CID 91294112) is N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide.
What is the SMILES notation for N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide?
The canonical SMILES for N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide is CCN(C(=O)S(C)(=O)=O)c1cccc2c1CC1(CC2)COC(N)=N1.
What is the InChIKey of N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide?
The InChIKey is QPWUINFMGROCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-19(15(20)24(2,21)22)13-6-4-5-11-7-8-16(9-12(11)13)10-23-14(17)18-16/h4-6H,3,7-10H2,1-2H3,(H2,17,18).
What are the key properties of N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide?
N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide has a molecular weight of 351.43 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminospiro[5H-1,3-oxazole-4,7'-6,8-dihydro-5H-naphthalene]-1'-yl)-N-ethyl-1-methylsulfonylformamide is sourced from PubChem (CID 91294112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).