ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate

C22H24N2O5S — CID 1200770

IUPACethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc4ccc(C)cc4o3)o2)CC1
InChIInChI=1S/C22H24N2O5S/c1-3-27-21(26)15-8-10-24(11-9-15)20(25)18-7-5-16(28-18)13-30-22-23-17-6-4-14(2)12-19(17)29-22/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyWPNVYLZSIUEJLL-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate (PubChem CID 1200770) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate
PubChem CID1200770
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc4ccc(C)cc4o3)o2)CC1
InChIInChI=1S/C22H24N2O5S/c1-3-27-21(26)15-8-10-24(11-9-15)20(25)18-7-5-16(28-18)13-30-22-23-17-6-4-14(2)12-19(17)29-22/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyWPNVYLZSIUEJLL-UHFFFAOYSA-N
XLogP4.44
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 1200875
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5162479
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl 1-(4,5-dimethylfuran-2-carbonyl)piperidine-4-carboxylate
CID 110697653
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
ethyl 1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-4-carboxylate
CID 27555148
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148069

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate (CID 1200770) is ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(CSc3nc4ccc(C)cc4o3)o2)CC1.
What is the InChIKey of ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is WPNVYLZSIUEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-27-21(26)15-8-10-24(11-9-15)20(25)18-7-5-16(28-18)13-30-22-23-17-6-4-14(2)12-19(17)29-22/h4-7,12,15H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 1200770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).