N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

C22H26N4O2S — CID 3561847

IUPACN-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-15-16(2)29-22(24-21(27)18-7-5-13-28-18)19(15)20(17-6-4-8-23-14-17)26-11-9-25(3)10-12-26/h4-8,13-14,20H,9-12H2,1-3H3,(H,24,27)
InChIKeyAFPNZEVXFINEEQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.94
Rot. Bonds5

About N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 3561847) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID3561847
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C22H26N4O2S/c1-15-16(2)29-22(24-21(27)18-7-5-13-28-18)19(15)20(17-6-4-8-23-14-17)26-11-9-25(3)10-12-26/h4-8,13-14,20H,9-12H2,1-3H3,(H,24,27)
InChIKeyAFPNZEVXFINEEQ-UHFFFAOYSA-N
XLogP3.94
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide 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 N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (CID 3561847) is N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is AFPNZEVXFINEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15-16(2)29-22(24-21(27)18-7-5-13-28-18)19(15)20(17-6-4-8-23-14-17)26-11-9-25(3)10-12-26/h4-8,13-14,20H,9-12H2,1-3H3,(H,24,27).
What are the key properties of N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(4-methylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3561847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).