3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline

C22H28N4O2S — CID 177379876

IUPAC3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2ccc(N3CCN(C)CC3)s2)cc1OC
InChIInChI=1S/C22H28N4O2S/c1-24-11-13-25(14-12-24)21-8-9-22(29-21)26-10-4-5-18(26)16-23-17-6-7-19(27-2)20(15-17)28-3/h4-10,15,23H,11-14,16H2,1-3H3
InChIKeyDCVMOJXCZCMCDS-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.92
Rot. Bonds7

About 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline

3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline (PubChem CID 177379876) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline
PubChem CID177379876
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2cccn2-c2ccc(N3CCN(C)CC3)s2)cc1OC
InChIInChI=1S/C22H28N4O2S/c1-24-11-13-25(14-12-24)21-8-9-22(29-21)26-10-4-5-18(26)16-23-17-6-7-19(27-2)20(15-17)28-3/h4-10,15,23H,11-14,16H2,1-3H3
InChIKeyDCVMOJXCZCMCDS-UHFFFAOYSA-N
XLogP3.92
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline (CID 177379876) is 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline is COc1ccc(NCc2cccn2-c2ccc(N3CCN(C)CC3)s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline?
The InChIKey is DCVMOJXCZCMCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-24-11-13-25(14-12-24)21-8-9-22(29-21)26-10-4-5-18(26)16-23-17-6-7-19(27-2)20(15-17)28-3/h4-10,15,23H,11-14,16H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline?
3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline has a molecular weight of 412.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[1-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]pyrrol-2-yl]methyl]aniline is sourced from PubChem (CID 177379876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).