N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

C21H35N3O2S — CID 26318475

IUPACN-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccc(CSC)o1
InChIInChI=1S/C21H35N3O2S/c1-4-23(21(25)20-6-5-19(26-20)16-27-3)15-17-7-13-24(14-8-17)18-9-11-22(2)12-10-18/h5-6,17-18H,4,7-16H2,1-3H3
InChIKeyQBNADIQWWGSYMD-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.41
Rot. Bonds7

About N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide

N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (PubChem CID 26318475) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
PubChem CID26318475
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC NameN-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccc(CSC)o1
InChIInChI=1S/C21H35N3O2S/c1-4-23(21(25)20-6-5-19(26-20)16-27-3)15-17-7-13-24(14-8-17)18-9-11-22(2)12-10-18/h5-6,17-18H,4,7-16H2,1-3H3
InChIKeyQBNADIQWWGSYMD-UHFFFAOYSA-N
XLogP3.41
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide (CID 26318475) is N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccc(CSC)o1.
What is the InChIKey of N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is QBNADIQWWGSYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-4-23(21(25)20-6-5-19(26-20)16-27-3)15-17-7-13-24(14-8-17)18-9-11-22(2)12-10-18/h5-6,17-18H,4,7-16H2,1-3H3.
What are the key properties of N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 393.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-5-(methylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 26318475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).