(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol

C24H28N2O3S — CID 155275196

IUPAC(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol
SMILESCc1ccc(Cc2cc(CS)c(OCNC3COCC[C@@H]3O)c3ccccc23)cn1
InChIInChI=1S/C24H28N2O3S/c1-16-6-7-17(12-25-16)10-18-11-19(14-30)24(21-5-3-2-4-20(18)21)29-15-26-22-13-28-9-8-23(22)27/h2-7,11-12,22-23,26-27,30H,8-10,13-15H2,1H3/t22?,23-/m0/s1
InChIKeyIGSZPCKQVYHRLI-WCSIJFPASA-N
MW424.57 g/mol
LogP3.64
Rot. Bonds7

About (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol

(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol (PubChem CID 155275196) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol.

Molecular Properties

Compound Name(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol
PubChem CID155275196
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol
SMILESCc1ccc(Cc2cc(CS)c(OCNC3COCC[C@@H]3O)c3ccccc23)cn1
InChIInChI=1S/C24H28N2O3S/c1-16-6-7-17(12-25-16)10-18-11-19(14-30)24(21-5-3-2-4-20(18)21)29-15-26-22-13-28-9-8-23(22)27/h2-7,11-12,22-23,26-27,30H,8-10,13-15H2,1H3/t22?,23-/m0/s1
InChIKeyIGSZPCKQVYHRLI-WCSIJFPASA-N
XLogP3.64
TPSA63.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol?
The IUPAC name of (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol (CID 155275196) is (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol.
What is the SMILES notation for (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol?
The canonical SMILES for (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol is Cc1ccc(Cc2cc(CS)c(OCNC3COCC[C@@H]3O)c3ccccc23)cn1.
What is the InChIKey of (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol?
The InChIKey is IGSZPCKQVYHRLI-WCSIJFPASA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-6-7-17(12-25-16)10-18-11-19(14-30)24(21-5-3-2-4-20(18)21)29-15-26-22-13-28-9-8-23(22)27/h2-7,11-12,22-23,26-27,30H,8-10,13-15H2,1H3/t22?,23-/m0/s1.
What are the key properties of (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol?
(4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol has a molecular weight of 424.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[4-[(6-methyl-3-pyridinyl)methyl]-2-(sulfanylmethyl)naphthalen-1-yl]oxymethylamino]oxan-4-ol is sourced from PubChem (CID 155275196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).