4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C23H30N4O3S — CID 2405580

IUPAC4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC
InChIInChI=1S/C23H30N4O3S/c1-15-19(16(2)30-26-15)14-31-23-25-24-22(27(23)18-8-6-5-7-9-18)13-17-10-11-20(28-3)21(12-17)29-4/h10-12,18H,5-9,13-14H2,1-4H3
InChIKeyDXLOLUDIUHDSBO-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.29
Rot. Bonds8

About 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 2405580) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID2405580
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC
InChIInChI=1S/C23H30N4O3S/c1-15-19(16(2)30-26-15)14-31-23-25-24-22(27(23)18-8-6-5-7-9-18)13-17-10-11-20(28-3)21(12-17)29-4/h10-12,18H,5-9,13-14H2,1-4H3
InChIKeyDXLOLUDIUHDSBO-UHFFFAOYSA-N
XLogP5.29
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 2405580) is 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is COc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC.
What is the InChIKey of 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DXLOLUDIUHDSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-15-19(16(2)30-26-15)14-31-23-25-24-22(27(23)18-8-6-5-7-9-18)13-17-10-11-20(28-3)21(12-17)29-4/h10-12,18H,5-9,13-14H2,1-4H3.
What are the key properties of 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 442.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 2405580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).