N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C15H31Cl2N3OS — CID 119940727

IUPACN-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCCCN1CCCCCC1
InChIInChI=1S/C15H29N3OS.2ClH/c19-15(12-14-13-20-11-7-16-14)17-6-5-10-18-8-3-1-2-4-9-18;;/h14,16H,1-13H2,(H,17,19);2*1H
InChIKeyMPMYQWIABFDAGM-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.31
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119940727) has the molecular formula C15H31Cl2N3OS and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119940727
Molecular FormulaC15H31Cl2N3OS
Molecular Weight372.41 g/mol
Exact Mass371.16
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NCCCN1CCCCCC1
InChIInChI=1S/C15H29N3OS.2ClH/c19-15(12-14-13-20-11-7-16-14)17-6-5-10-18-8-3-1-2-4-9-18;;/h14,16H,1-13H2,(H,17,19);2*1H
InChIKeyMPMYQWIABFDAGM-UHFFFAOYSA-N
XLogP2.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-piperidin-1-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 66422483
N-(4-morpholin-4-ylbutyl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941285
N-[4-(3-methylpiperidin-1-yl)butyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941291
2-pyrrolidin-2-yl-N-(3-pyrrolidin-1-ylpropyl)acetamide;dihydrochloride
CID 119835586
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420689
N-(3-cyclohexyloxypropyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935650
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119941252
N-(3-cyclopentyloxypropyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938129
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941640
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941680
N-(2-piperidin-1-ylethyl)-2-pyrrolidin-2-ylacetamide
CID 54967426
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-thiomorpholin-3-ylacetamide
CID 119941212

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119940727) is N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is MPMYQWIABFDAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS.2ClH/c19-15(12-14-13-20-11-7-16-14)17-6-5-10-18-8-3-1-2-4-9-18;;/h14,16H,1-13H2,(H,17,19);2*1H.
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 372.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119940727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).