5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole

C20H24N2O3S2 — CID 59913255

IUPAC5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(Cc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1OC
InChIInChI=1S/C20H24N2O3S2/c1-20(2,3)16-10-21-17(25-16)12-26-19-11-22-18(27-19)9-13-6-7-14(23-4)15(8-13)24-5/h6-8,10-11H,9,12H2,1-5H3
InChIKeyCRDUGHKYTOXJJL-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.33
Rot. Bonds7

About 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole

5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 59913255) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID59913255
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(Cc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1OC
InChIInChI=1S/C20H24N2O3S2/c1-20(2,3)16-10-21-17(25-16)12-26-19-11-22-18(27-19)9-13-6-7-14(23-4)15(8-13)24-5/h6-8,10-11H,9,12H2,1-5H3
InChIKeyCRDUGHKYTOXJJL-UHFFFAOYSA-N
XLogP5.33
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

[6-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanol
CID 22971186
methyl 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
CID 87531460
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82369380
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10251779
5-tert-butyl-2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)sulfanylmethyl]-1,3-oxazole
CID 174702093
9-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-N-hydroxy-8-oxo-N-propan-2-ylnonanamide
CID 159945627
N-[(4-aminophenyl)methyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 118418559
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]acetamide
CID 22006964

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole (CID 59913255) is 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole is COc1ccc(Cc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1OC.
What is the InChIKey of 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is CRDUGHKYTOXJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-20(2,3)16-10-21-17(25-16)12-26-19-11-22-18(27-19)9-13-6-7-14(23-4)15(8-13)24-5/h6-8,10-11H,9,12H2,1-5H3.
What are the key properties of 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole?
5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 404.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 59913255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).