[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

C21H27N3O6S — CID 55646605

IUPAC[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C21H27N3O6S/c25-20(24(16-5-2-1-3-6-16)17-9-12-31(27,28)15-17)14-29-21(26)19-8-7-18(30-19)13-23-11-4-10-22-23/h4,7-8,10-11,16-17H,1-3,5-6,9,12-15H2
InChIKeyHDHODIZDICKJGN-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.03
Rot. Bonds7

About [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 55646605) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
PubChem CID55646605
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)o1
InChIInChI=1S/C21H27N3O6S/c25-20(24(16-5-2-1-3-6-16)17-9-12-31(27,28)15-17)14-29-21(26)19-8-7-18(30-19)13-23-11-4-10-22-23/h4,7-8,10-11,16-17H,1-3,5-6,9,12-15H2
InChIKeyHDHODIZDICKJGN-UHFFFAOYSA-N
XLogP2.03
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate with MolForge

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694442
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 25437503
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7702711
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate (CID 55646605) is [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is O=C(OCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)o1.
What is the InChIKey of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is HDHODIZDICKJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c25-20(24(16-5-2-1-3-6-16)17-9-12-31(27,28)15-17)14-29-21(26)19-8-7-18(30-19)13-23-11-4-10-22-23/h4,7-8,10-11,16-17H,1-3,5-6,9,12-15H2.
What are the key properties of [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate?
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55646605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).