N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine

C16H19N3O3S — CID 119129671

IUPACN-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
SMILESO=[N+]([O-])c1cccc(-c2nc(CNCC3CCCOC3)cs2)c1
InChIInChI=1S/C16H19N3O3S/c20-19(21)15-5-1-4-13(7-15)16-18-14(11-23-16)9-17-8-12-3-2-6-22-10-12/h1,4-5,7,11-12,17H,2-3,6,8-10H2
InChIKeyFFXMUHWLTUNRJT-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.23
Rot. Bonds6

About N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine

N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine (PubChem CID 119129671) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
PubChem CID119129671
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
SMILESO=[N+]([O-])c1cccc(-c2nc(CNCC3CCCOC3)cs2)c1
InChIInChI=1S/C16H19N3O3S/c20-19(21)15-5-1-4-13(7-15)16-18-14(11-23-16)9-17-8-12-3-2-6-22-10-12/h1,4-5,7,11-12,17H,2-3,6,8-10H2
InChIKeyFFXMUHWLTUNRJT-UHFFFAOYSA-N
XLogP3.23
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine (CID 119129671) is N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine is O=[N+]([O-])c1cccc(-c2nc(CNCC3CCCOC3)cs2)c1.
What is the InChIKey of N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is FFXMUHWLTUNRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-19(21)15-5-1-4-13(7-15)16-18-14(11-23-16)9-17-8-12-3-2-6-22-10-12/h1,4-5,7,11-12,17H,2-3,6,8-10H2.
What are the key properties of N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine?
N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 333.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 119129671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).