3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine

C13H17N3O3S — CID 97324835

IUPAC3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1N[C@@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C13H17N3O3S/c17-16(18)12-8-14-4-1-11(12)15-10-2-5-19-13(7-10)3-6-20-9-13/h1,4,8,10H,2-3,5-7,9H2,(H,14,15)/t10-,13-/m1/s1
InChIKeyPYVZBDZGTJBLMC-ZWNOBZJWSA-N
MW295.36 g/mol
LogP2.46
Rot. Bonds3

About 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine

3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine (PubChem CID 97324835) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine.

Molecular Properties

Compound Name3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine
PubChem CID97324835
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1N[C@@H]1CCO[C@]2(CCSC2)C1
InChIInChI=1S/C13H17N3O3S/c17-16(18)12-8-14-4-1-11(12)15-10-2-5-19-13(7-10)3-6-20-9-13/h1,4,8,10H,2-3,5-7,9H2,(H,14,15)/t10-,13-/m1/s1
InChIKeyPYVZBDZGTJBLMC-ZWNOBZJWSA-N
XLogP2.46
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.46
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-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazin-2-amine
CID 75482481
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
3-nitro-N-piperidin-4-ylpyridin-4-amine
CID 43167668
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
CID 97235132
4-N-(3-nitro-4-pyridinyl)cyclohexane-1,4-diamine
CID 62318502

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine?
The IUPAC name of 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine (CID 97324835) is 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine.
What is the SMILES notation for 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine?
The canonical SMILES for 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine is O=[N+]([O-])c1cnccc1N[C@@H]1CCO[C@]2(CCSC2)C1.
What is the InChIKey of 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine?
The InChIKey is PYVZBDZGTJBLMC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-16(18)12-8-14-4-1-11(12)15-10-2-5-19-13(7-10)3-6-20-9-13/h1,4,8,10H,2-3,5-7,9H2,(H,14,15)/t10-,13-/m1/s1.
What are the key properties of 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine?
3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine has a molecular weight of 295.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyridin-4-amine is sourced from PubChem (CID 97324835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).