N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide

C22H32N6O4S — CID 167939326

IUPACN-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1ccc(C(=O)NCc2cn(C3CCCN(C(=O)C(CC(C)C)NC(C)=O)C3)nn2)o1
InChIInChI=1S/C22H32N6O4S/c1-14(2)10-18(24-15(3)29)22(31)27-9-5-6-17(13-27)28-12-16(25-26-28)11-23-21(30)19-7-8-20(32-19)33-4/h7-8,12,14,17-18H,5-6,9-11,13H2,1-4H3,(H,23,30)(H,24,29)
InChIKeyOEPSRNVVHKBORV-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.24
Rot. Bonds9

About N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide

N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide (PubChem CID 167939326) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide
PubChem CID167939326
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC NameN-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide
SMILESCSc1ccc(C(=O)NCc2cn(C3CCCN(C(=O)C(CC(C)C)NC(C)=O)C3)nn2)o1
InChIInChI=1S/C22H32N6O4S/c1-14(2)10-18(24-15(3)29)22(31)27-9-5-6-17(13-27)28-12-16(25-26-28)11-23-21(30)19-7-8-20(32-19)33-4/h7-8,12,14,17-18H,5-6,9-11,13H2,1-4H3,(H,23,30)(H,24,29)
InChIKeyOEPSRNVVHKBORV-UHFFFAOYSA-N
XLogP2.24
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide?
The IUPAC name of N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide (CID 167939326) is N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide.
What is the SMILES notation for N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide?
The canonical SMILES for N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide is CSc1ccc(C(=O)NCc2cn(C3CCCN(C(=O)C(CC(C)C)NC(C)=O)C3)nn2)o1.
What is the InChIKey of N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide?
The InChIKey is OEPSRNVVHKBORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-14(2)10-18(24-15(3)29)22(31)27-9-5-6-17(13-27)28-12-16(25-26-28)11-23-21(30)19-7-8-20(32-19)33-4/h7-8,12,14,17-18H,5-6,9-11,13H2,1-4H3,(H,23,30)(H,24,29).
What are the key properties of N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide?
N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(2-acetamido-4-methylpentanoyl)piperidin-3-yl]triazol-4-yl]methyl]-5-methylsulfanylfuran-2-carboxamide is sourced from PubChem (CID 167939326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).