2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

C16H24N2O2S — CID 79515202

IUPAC2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCOc1ccc(N)c(SC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2S/c1-12(16(19)18-9-5-3-4-6-10-18)21-15-11-13(20-2)7-8-14(15)17/h7-8,11-12H,3-6,9-10,17H2,1-2H3
InChIKeyGPVHBIPEUJRDOK-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.16
Rot. Bonds4

About 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one

2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (PubChem CID 79515202) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
PubChem CID79515202
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
SMILESCOc1ccc(N)c(SC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2S/c1-12(16(19)18-9-5-3-4-6-10-18)21-15-11-13(20-2)7-8-14(15)17/h7-8,11-12H,3-6,9-10,17H2,1-2H3
InChIKeyGPVHBIPEUJRDOK-UHFFFAOYSA-N
XLogP3.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-fluorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79148707
2-(2-amino-5-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 79144117
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43304287
2-(4-amino-2-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 43305442
2-(2-amino-5-methoxyphenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 81201309
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 40668059
2-(2-amino-5-methoxyphenyl)sulfanyl-N-cyclopropylpropanamide
CID 79518105
2-(3-amino-4-methoxyphenoxy)-1-piperidin-1-ylpropan-1-one
CID 103201252

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one (CID 79515202) is 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one is COc1ccc(N)c(SC(C)C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
The InChIKey is GPVHBIPEUJRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(16(19)18-9-5-3-4-6-10-18)21-15-11-13(20-2)7-8-14(15)17/h7-8,11-12H,3-6,9-10,17H2,1-2H3.
What are the key properties of 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one?
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one has a molecular weight of 308.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 79515202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).