[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone

C12H19N3OS — CID 80504806

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C12H19N3OS/c1-9-7-17-8-11(9)12(16)15-4-3-14(2)6-10(15)5-13/h7-8,10H,3-6,13H2,1-2H3
InChIKeyHRZNYZGFIQKGNX-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.77
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone (PubChem CID 80504806) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
PubChem CID80504806
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
SMILESCc1cscc1C(=O)N1CCN(C)CC1CN
InChIInChI=1S/C12H19N3OS/c1-9-7-17-8-11(9)12(16)15-4-3-14(2)6-10(15)5-13/h7-8,10H,3-6,13H2,1-2H3
InChIKeyHRZNYZGFIQKGNX-UHFFFAOYSA-N
XLogP0.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 80504585
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80505001
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79807562
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone (CID 80504806) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone is Cc1cscc1C(=O)N1CCN(C)CC1CN.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone?
The InChIKey is HRZNYZGFIQKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-7-17-8-11(9)12(16)15-4-3-14(2)6-10(15)5-13/h7-8,10H,3-6,13H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone has a molecular weight of 253.37 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone is sourced from PubChem (CID 80504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).