N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine

C12H18N2O2S — CID 54914636

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
SMILESO=S1(=O)CCC(CNCCc2ccccn2)C1
InChIInChI=1S/C12H18N2O2S/c15-17(16)8-5-11(10-17)9-13-7-4-12-3-1-2-6-14-12/h1-3,6,11,13H,4-5,7-10H2
InChIKeyFEZSGEHWSOZOMB-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.65
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine

N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine (PubChem CID 54914636) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
PubChem CID54914636
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
SMILESO=S1(=O)CCC(CNCCc2ccccn2)C1
InChIInChI=1S/C12H18N2O2S/c15-17(16)8-5-11(10-17)9-13-7-4-12-3-1-2-6-14-12/h1-3,6,11,13H,4-5,7-10H2
InChIKeyFEZSGEHWSOZOMB-UHFFFAOYSA-N
XLogP0.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 86907941
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 63898763
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-pyridin-2-ylethanamine
CID 103276011
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
CID 114326143
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 79608018
1-cyclopentyl-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 103157099
3-(2-pyridin-2-ylethylamino)propanoic acid
CID 28830364
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-pyridin-2-ylethanamine
CID 116521121
N-(cyclopentylmethyl)-N'-methyl-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 62573237
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine (CID 54914636) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine is O=S1(=O)CCC(CNCCc2ccccn2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine?
The InChIKey is FEZSGEHWSOZOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c15-17(16)8-5-11(10-17)9-13-7-4-12-3-1-2-6-14-12/h1-3,6,11,13H,4-5,7-10H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine has a molecular weight of 254.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 54914636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).