1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C26H34N4O4S — CID 45241142

IUPAC1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3-c3cccc(OC)c3)CC2)o1
InChIInChI=1S/C26H34N4O4S/c1-31-17-23-9-8-22(34-23)16-29-12-10-19(11-13-29)25-27-28-26(35-18-24-7-4-14-33-24)30(25)20-5-3-6-21(15-20)32-2/h3,5-6,8-9,15,19,24H,4,7,10-14,16-18H2,1-2H3
InChIKeyQDSLKMIWIFCJFQ-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.67
Rot. Bonds10

About 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 45241142) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID45241142
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3-c3cccc(OC)c3)CC2)o1
InChIInChI=1S/C26H34N4O4S/c1-31-17-23-9-8-22(34-23)16-29-12-10-19(11-13-29)25-27-28-26(35-18-24-7-4-14-33-24)30(25)20-5-3-6-21(15-20)32-2/h3,5-6,8-9,15,19,24H,4,7,10-14,16-18H2,1-2H3
InChIKeyQDSLKMIWIFCJFQ-UHFFFAOYSA-N
XLogP4.67
TPSA74.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 45218671
5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42437010
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
CID 42481149
2-methyl-6-[[4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 42398370
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 42437685
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45188768

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 45241142) is 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is COCc1ccc(CN2CCC(c3nnc(SCC4CCCO4)n3-c3cccc(OC)c3)CC2)o1.
What is the InChIKey of 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QDSLKMIWIFCJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-31-17-23-9-8-22(34-23)16-29-12-10-19(11-13-29)25-27-28-26(35-18-24-7-4-14-33-24)30(25)20-5-3-6-21(15-20)32-2/h3,5-6,8-9,15,19,24H,4,7,10-14,16-18H2,1-2H3.
What are the key properties of 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 498.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 45241142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).