but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine

C24H31N3O4S — CID 68620387

IUPACbut-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccsc3)cc(C3CCCCC3)n2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27N3S.C4H4O4/c1-22-8-10-23(11-9-22)20-14-18(17-7-12-24-15-17)13-19(21-20)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7,12-16H,2-6,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJCXUQDLGZILDKF-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.32
Rot. Bonds5

About but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine

but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine (PubChem CID 68620387) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
PubChem CID68620387
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Namebut-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
SMILESCN1CCN(c2cc(-c3ccsc3)cc(C3CCCCC3)n2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27N3S.C4H4O4/c1-22-8-10-23(11-9-22)20-14-18(17-7-12-24-15-17)13-19(21-20)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7,12-16H,2-6,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJCXUQDLGZILDKF-UHFFFAOYSA-N
XLogP4.32
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine 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

1-(6-Butyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
CID 46186936
1-Methyl-4-(6-methyl-4-thiophen-3-yl-2-pyridinyl)piperazine
CID 46203642
1-Methyl-4-(6-propan-2-yl-4-thiophen-3-yl-2-pyridinyl)piperazine
CID 46203645
1-(6-Cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine
CID 46203648
1-[6-(1-Adamantyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine
CID 46203975
1-Methyl-4-(6-thiophen-3-yl-2-pyridinyl)piperazine
CID 172433821
1-[6-(Cyclohexylmethyl)-4-thiophen-3-yl-2-pyridinyl]-4-methylpiperazine
CID 172444815
Thenyldiamine maleate
CID 156596378
1-[(4,5-Dimethyl-2-thienyl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine
CID 56718453
1-Methyl-4-(6-methyl-4-thiophen-2-yl-2-pyridinyl)piperazine
CID 11780709
(E)-but-2-enedioic acid;N,N-dimethyl-3-(6-thiophen-2-ylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 20225826
(E)-but-2-enedioic acid;N,N-dimethyl-3-(6-thiophen-3-ylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine
CID 20225841

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The IUPAC name of but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine (CID 68620387) is but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine.
What is the SMILES notation for but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The canonical SMILES for but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine is CN1CCN(c2cc(-c3ccsc3)cc(C3CCCCC3)n2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
The InChIKey is JCXUQDLGZILDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S.C4H4O4/c1-22-8-10-23(11-9-22)20-14-18(17-7-12-24-15-17)13-19(21-20)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7,12-16H,2-6,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine?
but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine has a molecular weight of 457.60 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(6-cyclohexyl-4-thiophen-3-yl-2-pyridinyl)-4-methylpiperazine is sourced from PubChem (CID 68620387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).