2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H27N3O3S — CID 114961224

IUPAC2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)CC1CN
InChIInChI=1S/C14H27N3O3S/c1-11-3-5-17(8-12(11)7-15)9-14(18)16(2)13-4-6-21(19,20)10-13/h11-13H,3-10,15H2,1-2H3
InChIKeyRHYQBLFUJGAIRC-UHFFFAOYSA-N
MW317.46 g/mol
LogP-0.45
Rot. Bonds4

About 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 114961224) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID114961224
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)CC1CN
InChIInChI=1S/C14H27N3O3S/c1-11-3-5-17(8-12(11)7-15)9-14(18)16(2)13-4-6-21(19,20)10-13/h11-13H,3-10,15H2,1-2H3
InChIKeyRHYQBLFUJGAIRC-UHFFFAOYSA-N
XLogP-0.45
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80506970
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904
2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 66230925
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 109001904
2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 62053957
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 114961096
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpiperidine-1-carboxamide
CID 108989402

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 114961224) is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CC1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)CC1CN.
What is the InChIKey of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is RHYQBLFUJGAIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-11-3-5-17(8-12(11)7-15)9-14(18)16(2)13-4-6-21(19,20)10-13/h11-13H,3-10,15H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 317.46 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 114961224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).