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

C13H26N4O3S — CID 80506970

IUPAC2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)C(CN)C1
InChIInChI=1S/C13H26N4O3S/c1-15-4-5-17(12(7-14)8-15)9-13(18)16(2)11-3-6-21(19,20)10-11/h11-12H,3-10,14H2,1-2H3
InChIKeyXBCRULZQESEMLV-UHFFFAOYSA-N
MW318.44 g/mol
LogP-1.79
Rot. Bonds4

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

2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 80506970) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID80506970
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)C(CN)C1
InChIInChI=1S/C13H26N4O3S/c1-15-4-5-17(12(7-14)8-15)9-13(18)16(2)11-3-6-21(19,20)10-11/h11-12H,3-10,14H2,1-2H3
InChIKeyXBCRULZQESEMLV-UHFFFAOYSA-N
XLogP-1.79
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 109001904
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 114961224
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 60690133
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490485
2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetic acid
CID 80505933
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 66230925
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110852974
ethyl 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetate
CID 80507351
2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 62053957
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 80506970) is 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN1CCN(CC(=O)N(C)C2CCS(=O)(=O)C2)C(CN)C1.
What is the InChIKey of 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is XBCRULZQESEMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-15-4-5-17(12(7-14)8-15)9-13(18)16(2)11-3-6-21(19,20)10-11/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 318.44 g/mol, XLogP of -1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 80506970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).