hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium

C17H22N3O3S+ — CID 142990481

IUPAChydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
SMILESC[NH+](O)c1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)o1
InChIInChI=1S/C17H21N3O3S/c1-19(22)16-7-6-15(23-16)17(21)18-12-13-2-4-14(5-3-13)20-8-10-24-11-9-20/h2-7,22H,8-12H2,1H3,(H,18,21)/p+1
InChIKeyARSMRUXMDHTVDL-UHFFFAOYSA-O
MW348.45 g/mol
LogP1.30
Rot. Bonds5

About hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium

hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium (PubChem CID 142990481) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium.

Molecular Properties

Compound Namehydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
PubChem CID142990481
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Namehydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
SMILESC[NH+](O)c1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)o1
InChIInChI=1S/C17H21N3O3S/c1-19(22)16-7-6-15(23-16)17(21)18-12-13-2-4-14(5-3-13)20-8-10-24-11-9-20/h2-7,22H,8-12H2,1H3,(H,18,21)/p+1
InChIKeyARSMRUXMDHTVDL-UHFFFAOYSA-O
XLogP1.30
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium?
The IUPAC name of hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium (CID 142990481) is hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium.
What is the SMILES notation for hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium?
The canonical SMILES for hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium is C[NH+](O)c1ccc(C(=O)NCc2ccc(N3CCSCC3)cc2)o1.
What is the InChIKey of hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium?
The InChIKey is ARSMRUXMDHTVDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-19(22)16-7-6-15(23-16)17(21)18-12-13-2-4-14(5-3-13)20-8-10-24-11-9-20/h2-7,22H,8-12H2,1H3,(H,18,21)/p+1.
What are the key properties of hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium?
hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium has a molecular weight of 348.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium is sourced from PubChem (CID 142990481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).