6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine

C12H13N3O3S — CID 107296777

IUPAC6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCSC3)oc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-10-11(5-9)18-12(14-10)13-6-8-3-4-19-7-8/h1-2,5,8H,3-4,6-7H2,(H,13,14)
InChIKeyLUWQMJOZYDNTJM-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.90
Rot. Bonds4

About 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine

6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 107296777) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID107296777
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCC3CCSC3)oc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-10-11(5-9)18-12(14-10)13-6-8-3-4-19-7-8/h1-2,5,8H,3-4,6-7H2,(H,13,14)
InChIKeyLUWQMJOZYDNTJM-UHFFFAOYSA-N
XLogP2.90
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
CID 107296771
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881704
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
6-nitro-N-(2-thiophen-3-ylethyl)-1,3-benzoxazol-2-amine
CID 79881171

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine (CID 107296777) is 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NCC3CCSC3)oc2c1.
What is the InChIKey of 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is LUWQMJOZYDNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)9-1-2-10-11(5-9)18-12(14-10)13-6-8-3-4-19-7-8/h1-2,5,8H,3-4,6-7H2,(H,13,14).
What are the key properties of 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine?
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 279.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 107296777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).