[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone

C13H21N3OS — CID 80504585

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2CN)sc1C
InChIInChI=1S/C13H21N3OS/c1-9-6-12(18-10(9)2)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3
InChIKeyLQNSDCDDRDJHIA-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.08
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone (PubChem CID 80504585) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
PubChem CID80504585
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2CN)sc1C
InChIInChI=1S/C13H21N3OS/c1-9-6-12(18-10(9)2)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3
InChIKeyLQNSDCDDRDJHIA-UHFFFAOYSA-N
XLogP1.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone (CID 80504585) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC2CN)sc1C.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
The InChIKey is LQNSDCDDRDJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-6-12(18-10(9)2)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone has a molecular weight of 267.40 g/mol, XLogP of 1.08, 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]-(4,5-dimethylthiophen-2-yl)methanone is sourced from PubChem (CID 80504585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).