2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide

C20H30ClN3O2S — CID 134064781

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSCCN1CCCCCC1)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H30ClN3O2S/c21-17-5-6-19(24-9-12-26-13-10-24)18(15-17)22-20(25)16-27-14-11-23-7-3-1-2-4-8-23/h5-6,15H,1-4,7-14,16H2,(H,22,25)
InChIKeyVHXWVNLNPCFNIX-UHFFFAOYSA-N
MW412.00 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide

2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide (PubChem CID 134064781) has the molecular formula C20H30ClN3O2S and a molecular weight of 412.00 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
PubChem CID134064781
Molecular FormulaC20H30ClN3O2S
Molecular Weight412.00 g/mol
Exact Mass411.17
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSCCN1CCCCCC1)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H30ClN3O2S/c21-17-5-6-19(24-9-12-26-13-10-24)18(15-17)22-20(25)16-27-14-11-23-7-3-1-2-4-8-23/h5-6,15H,1-4,7-14,16H2,(H,22,25)
InChIKeyVHXWVNLNPCFNIX-UHFFFAOYSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-morpholin-4-ylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064794
2-[2-(5-chloro-2-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24981722
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18081333
N-(5-chloro-2-morpholin-4-ylphenyl)-4-phenylsulfanylbutanamide
CID 4963910
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 53338622
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-chlorophenoxy)acetamide
CID 4665478
(3Z)-3-amino-N-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxyiminopropanamide
CID 16777669
N-(5-chloro-2-morpholin-4-ylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 3536832
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3525490
2-(4-chloro-2-methylphenoxy)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 3467178
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 43033796
2-(4-chlorophenyl)-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)acetamide
CID 110400406

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide (CID 134064781) is 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide is O=C(CSCCN1CCCCCC1)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?
The InChIKey is VHXWVNLNPCFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2S/c21-17-5-6-19(24-9-12-26-13-10-24)18(15-17)22-20(25)16-27-14-11-23-7-3-1-2-4-8-23/h5-6,15H,1-4,7-14,16H2,(H,22,25).
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide?
2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide has a molecular weight of 412.00 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 134064781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).