N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

C21H27N5O2S — CID 9295786

IUPACN-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2nnc(SCc3cc(C)no3)n2C2CCCCC2)c1
InChIInChI=1S/C21H27N5O2S/c1-15-11-19(28-25-15)14-29-21-24-23-20(26(21)17-8-4-3-5-9-17)13-22-16-7-6-10-18(12-16)27-2/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
InChIKeyUCFLCCDKUIUVQN-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.99
Rot. Bonds8

About N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline (PubChem CID 9295786) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
PubChem CID9295786
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2nnc(SCc3cc(C)no3)n2C2CCCCC2)c1
InChIInChI=1S/C21H27N5O2S/c1-15-11-19(28-25-15)14-29-21-24-23-20(26(21)17-8-4-3-5-9-17)13-22-16-7-6-10-18(12-16)27-2/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3
InChIKeyUCFLCCDKUIUVQN-UHFFFAOYSA-N
XLogP4.99
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline with MolForge

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Related Compounds

N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 16578957
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 27271394
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4878707
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 30560439
N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 60547040
(2R)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 26965775
(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40973134
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30560601
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111063958
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The IUPAC name of N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline (CID 9295786) is N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.
What is the SMILES notation for N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The canonical SMILES for N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is COc1cccc(NCc2nnc(SCc3cc(C)no3)n2C2CCCCC2)c1.
What is the InChIKey of N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The InChIKey is UCFLCCDKUIUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15-11-19(28-25-15)14-29-21-24-23-20(26(21)17-8-4-3-5-9-17)13-22-16-7-6-10-18(12-16)27-2/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline has a molecular weight of 413.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is sourced from PubChem (CID 9295786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).