N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide

C15H22N2O3S — CID 62995880

IUPACN-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide
SMILESCOc1cc(N)ccc1NC(=O)C(C)SC1CCOCC1
InChIInChI=1S/C15H22N2O3S/c1-10(21-12-5-7-20-8-6-12)15(18)17-13-4-3-11(16)9-14(13)19-2/h3-4,9-10,12H,5-8,16H2,1-2H3,(H,17,18)
InChIKeyCOXIPNYMJIICBS-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds5

About N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide

N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide (PubChem CID 62995880) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide
PubChem CID62995880
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide
SMILESCOc1cc(N)ccc1NC(=O)C(C)SC1CCOCC1
InChIInChI=1S/C15H22N2O3S/c1-10(21-12-5-7-20-8-6-12)15(18)17-13-4-3-11(16)9-14(13)19-2/h3-4,9-10,12H,5-8,16H2,1-2H3,(H,17,18)
InChIKeyCOXIPNYMJIICBS-UHFFFAOYSA-N
XLogP2.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide (CID 62995880) is N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide is COc1cc(N)ccc1NC(=O)C(C)SC1CCOCC1.
What is the InChIKey of N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is COXIPNYMJIICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(21-12-5-7-20-8-6-12)15(18)17-13-4-3-11(16)9-14(13)19-2/h3-4,9-10,12H,5-8,16H2,1-2H3,(H,17,18).
What are the key properties of N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide?
N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 310.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 62995880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).