1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H24N6O6S — CID 175895616

IUPAC1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCc2cc(CCN3CC(O)C(O)C(O)C3CO)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O6S/c20-23-22-12-1-2-14(15(6-12)25(30)31)21-7-13-5-11(10-32-13)3-4-24-8-17(27)19(29)18(28)16(24)9-26/h1-2,5-6,10,16-19,21,26-29H,3-4,7-9H2
InChIKeyOXIDAFKKWIFBKJ-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.51
Rot. Bonds9

About 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 175895616) has the molecular formula C19H24N6O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID175895616
Molecular FormulaC19H24N6O6S
Molecular Weight464.50 g/mol
Exact Mass464.15
IUPAC Name1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCc2cc(CCN3CC(O)C(O)C(O)C3CO)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N6O6S/c20-23-22-12-1-2-14(15(6-12)25(30)31)21-7-13-5-11(10-32-13)3-4-24-8-17(27)19(29)18(28)16(24)9-26/h1-2,5-6,10,16-19,21,26-29H,3-4,7-9H2
InChIKeyOXIDAFKKWIFBKJ-UHFFFAOYSA-N
XLogP1.51
TPSA188.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 175895616) is 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCc2cc(CCN3CC(O)C(O)C(O)C3CO)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is OXIDAFKKWIFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O6S/c20-23-22-12-1-2-14(15(6-12)25(30)31)21-7-13-5-11(10-32-13)3-4-24-8-17(27)19(29)18(28)16(24)9-26/h1-2,5-6,10,16-19,21,26-29H,3-4,7-9H2.
What are the key properties of 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 464.50 g/mol, XLogP of 1.51, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 175895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).