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

C26H27N5O2S — CID 5068380

IUPACN-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H27N5O2S/c1-18-19(2)34-26(29-25(32)21-8-6-16-33-21)23(18)24(20-7-5-10-27-17-20)31-14-12-30(13-15-31)22-9-3-4-11-28-22/h3-11,16-17,24H,12-15H2,1-2H3,(H,29,32)
InChIKeySUFCEHJWAAXPMO-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.91
Rot. Bonds6

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

N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 5068380) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID5068380
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C26H27N5O2S/c1-18-19(2)34-26(29-25(32)21-8-6-16-33-21)23(18)24(20-7-5-10-27-17-20)31-14-12-30(13-15-31)22-9-3-4-11-28-22/h3-11,16-17,24H,12-15H2,1-2H3,(H,29,32)
InChIKeySUFCEHJWAAXPMO-UHFFFAOYSA-N
XLogP4.91
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide (CID 5068380) is N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(c3ccccn3)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is SUFCEHJWAAXPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-19(2)34-26(29-25(32)21-8-6-16-33-21)23(18)24(20-7-5-10-27-17-20)31-14-12-30(13-15-31)22-9-3-4-11-28-22/h3-11,16-17,24H,12-15H2,1-2H3,(H,29,32).
What are the key properties of N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide?
N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[pyridin-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).