tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate

C25H32N4O7S — CID 159826936

IUPACtert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccco1
InChIInChI=1S/C25H32N4O7S/c1-25(2,3)36-24(30)28-13-7-9-17(15-28)37(31,32)16-21-26-27-23(20-12-8-14-35-20)29(21)22-18(33-4)10-6-11-19(22)34-5/h6,8,10-12,14,17H,7,9,13,15-16H2,1-5H3/t17-/m1/s1
InChIKeyXYQNVXNSZCZSGV-QGZVFWFLSA-N
MW532.62 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate (PubChem CID 159826936) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate
PubChem CID159826936
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
IUPAC Nametert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccco1
InChIInChI=1S/C25H32N4O7S/c1-25(2,3)36-24(30)28-13-7-9-17(15-28)37(31,32)16-21-26-27-23(20-12-8-14-35-20)29(21)22-18(33-4)10-6-11-19(22)34-5/h6,8,10-12,14,17H,7,9,13,15-16H2,1-5H3/t17-/m1/s1
InChIKeyXYQNVXNSZCZSGV-QGZVFWFLSA-N
XLogP3.86
TPSA125.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[(3R)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]piperidin-1-yl]-5-fluoropyrimidine
CID 159056263
tert-butyl 3-[(6-chloro-3-pyridinyl)methylsulfonyl]piperidine-1-carboxylate
CID 71630952
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 168526338
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 3-[[2-(furan-2-yl)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 71631225
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl 3-sulfamoylpiperidine-1-carboxylate
CID 122702227
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate (CID 159826936) is tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccco1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate?
The InChIKey is XYQNVXNSZCZSGV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-25(2,3)36-24(30)28-13-7-9-17(15-28)37(31,32)16-21-26-27-23(20-12-8-14-35-20)29(21)22-18(33-4)10-6-11-19(22)34-5/h6,8,10-12,14,17H,7,9,13,15-16H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 159826936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).