[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C31H35N5O3S — CID 4611629

IUPAC[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)co2)cc1
InChIInChI=1S/C31H35N5O3S/c1-30(2)15-23-16-31(3,19-30)20-35(23)28(37)25-17-39-27(32-25)18-40-29-34-33-26(14-21-8-6-5-7-9-21)36(29)22-10-12-24(38-4)13-11-22/h5-13,17,23H,14-16,18-20H2,1-4H3
InChIKeyWEGKHQZZCJOLDP-UHFFFAOYSA-N
MW557.72 g/mol
LogP6.19
Rot. Bonds8

About [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4611629) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID4611629
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC Name[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)co2)cc1
InChIInChI=1S/C31H35N5O3S/c1-30(2)15-23-16-31(3,19-30)20-35(23)28(37)25-17-39-27(32-25)18-40-29-34-33-26(14-21-8-6-5-7-9-21)36(29)22-10-12-24(38-4)13-11-22/h5-13,17,23H,14-16,18-20H2,1-4H3
InChIKeyWEGKHQZZCJOLDP-UHFFFAOYSA-N
XLogP6.19
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1198523
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 1199803
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
CID 1198498
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1198527
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
[3-(furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1053483

Frequently Asked Questions

What is the IUPAC name of [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4611629) is [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)co2)cc1.
What is the InChIKey of [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is WEGKHQZZCJOLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-30(2)15-23-16-31(3,19-30)20-35(23)28(37)25-17-39-27(32-25)18-40-29-34-33-26(14-21-8-6-5-7-9-21)36(29)22-10-12-24(38-4)13-11-22/h5-13,17,23H,14-16,18-20H2,1-4H3.
What are the key properties of [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 557.72 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 4611629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).