3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione

C23H23N5O2S — CID 88660766

IUPAC3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(c1cccnc1)c1c(NCCCN(Cc2cccs2)c2ccccn2)c(=O)c1=O
InChIInChI=1S/C23H23N5O2S/c1-27(17-7-4-10-24-15-17)21-20(22(29)23(21)30)26-12-6-13-28(16-18-8-5-14-31-18)19-9-2-3-11-25-19/h2-5,7-11,14-15,26H,6,12-13,16H2,1H3
InChIKeyFBSBLWBOFHEWBW-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.41
Rot. Bonds10

About 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione

3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 88660766) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID88660766
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(c1cccnc1)c1c(NCCCN(Cc2cccs2)c2ccccn2)c(=O)c1=O
InChIInChI=1S/C23H23N5O2S/c1-27(17-7-4-10-24-15-17)21-20(22(29)23(21)30)26-12-6-13-28(16-18-8-5-14-31-18)19-9-2-3-11-25-19/h2-5,7-11,14-15,26H,6,12-13,16H2,1H3
InChIKeyFBSBLWBOFHEWBW-UHFFFAOYSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine chloride
CID 45114124
2-[2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethyl]guanidine
CID 19861119
N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 23882701
methyl N'-[2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethyl]carbamimidothioate;hydroiodide
CID 173388062
1-pyridin-2-yl-1-(thiophen-2-ylmethyl)hydrazine
CID 70449715
N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 135986130
2-(3-methoxyphenoxy)-N-pyridin-3-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67510974
N'-methyl-N'-(2-pyridin-2-ylethyl)-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62573416
2-(3,5-dimethylphenoxy)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 17012481
N-ethyl-4-(methylaminomethyl)-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 105073508
N'-methyl-N'-(2-pyridin-2-ylethyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62574703
N'-methyl-N-pentyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62560031

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione (CID 88660766) is 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione is CN(c1cccnc1)c1c(NCCCN(Cc2cccs2)c2ccccn2)c(=O)c1=O.
What is the InChIKey of 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is FBSBLWBOFHEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-27(17-7-4-10-24-15-17)21-20(22(29)23(21)30)26-12-6-13-28(16-18-8-5-14-31-18)19-9-2-3-11-25-19/h2-5,7-11,14-15,26H,6,12-13,16H2,1H3.
What are the key properties of 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione?
3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 433.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88660766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).