methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate

C23H31N5O2S — CID 54179796

IUPACmethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccsc4)CC3)CC2)cc1
InChIInChI=1S/C23H31N5O2S/c1-30-23(29)21(18-8-15-31-16-18)28-9-6-20(7-10-28)27-13-11-26(12-14-27)19-4-2-17(3-5-19)22(24)25/h2-5,8,15-16,20-21H,6-7,9-14H2,1H3,(H3,24,25)
InChIKeyPAZXGXXOYJEFJN-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate

methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate (PubChem CID 54179796) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate
PubChem CID54179796
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccsc4)CC3)CC2)cc1
InChIInChI=1S/C23H31N5O2S/c1-30-23(29)21(18-8-15-31-16-18)28-9-6-20(7-10-28)27-13-11-26(12-14-27)19-4-2-17(3-5-19)22(24)25/h2-5,8,15-16,20-21H,6-7,9-14H2,1H3,(H3,24,25)
InChIKeyPAZXGXXOYJEFJN-UHFFFAOYSA-N
XLogP2.53
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate?
The IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate (CID 54179796) is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate?
The canonical SMILES for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccsc4)CC3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate?
The InChIKey is PAZXGXXOYJEFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-30-23(29)21(18-8-15-31-16-18)28-9-6-20(7-10-28)27-13-11-26(12-14-27)19-4-2-17(3-5-19)22(24)25/h2-5,8,15-16,20-21H,6-7,9-14H2,1H3,(H3,24,25).
What are the key properties of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate?
methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate has a molecular weight of 441.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate is sourced from PubChem (CID 54179796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).