2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide

C13H27N3O2S — CID 120945911

IUPAC2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
SMILESCCN(CC)CCSCC(=O)NCC1CNCC1O
InChIInChI=1S/C13H27N3O2S/c1-3-16(4-2)5-6-19-10-13(18)15-8-11-7-14-9-12(11)17/h11-12,14,17H,3-10H2,1-2H3,(H,15,18)
InChIKeyBHRXBQCXZKWSBO-UHFFFAOYSA-N
MW289.44 g/mol
LogP-0.24
Rot. Bonds9

About 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide

2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide (PubChem CID 120945911) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
PubChem CID120945911
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
SMILESCCN(CC)CCSCC(=O)NCC1CNCC1O
InChIInChI=1S/C13H27N3O2S/c1-3-16(4-2)5-6-19-10-13(18)15-8-11-7-14-9-12(11)17/h11-12,14,17H,3-10H2,1-2H3,(H,15,18)
InChIKeyBHRXBQCXZKWSBO-UHFFFAOYSA-N
XLogP-0.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide (CID 120945911) is 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide is CCN(CC)CCSCC(=O)NCC1CNCC1O.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
The InChIKey is BHRXBQCXZKWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-3-16(4-2)5-6-19-10-13(18)15-8-11-7-14-9-12(11)17/h11-12,14,17H,3-10H2,1-2H3,(H,15,18).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide?
2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide has a molecular weight of 289.44 g/mol, XLogP of -0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 120945911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).