N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C23H28N4O2S — CID 4586044

IUPACN-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCCN1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-26-10-12-27(13-11-26)21(18-7-5-9-24-15-18)20-16(2)17(3)30-23(20)25-22(28)19-8-6-14-29-19/h5-9,14-15,21H,4,10-13H2,1-3H3,(H,25,28)
InChIKeyGQQYPACXCGWKJG-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.33
Rot. Bonds6

About N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 4586044) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID4586044
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCCN1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-26-10-12-27(13-11-26)21(18-7-5-9-24-15-18)20-16(2)17(3)30-23(20)25-22(28)19-8-6-14-29-19/h5-9,14-15,21H,4,10-13H2,1-3H3,(H,25,28)
InChIKeyGQQYPACXCGWKJG-UHFFFAOYSA-N
XLogP4.33
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 4586044) is N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is CCN1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1.
What is the InChIKey of N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is GQQYPACXCGWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-26-10-12-27(13-11-26)21(18-7-5-9-24-15-18)20-16(2)17(3)30-23(20)25-22(28)19-8-6-14-29-19/h5-9,14-15,21H,4,10-13H2,1-3H3,(H,25,28).
What are the key properties of N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4586044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).