3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole

C18H21N3OS3 — CID 112785398

IUPAC3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(SCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C18H21N3OS3/c1-11(2)15-7-5-14(6-8-15)9-23-17-19-20-18(25-17)24-10-16-12(3)21-22-13(16)4/h5-8,11H,9-10H2,1-4H3
InChIKeyDVZODQOZQQQZOP-UHFFFAOYSA-N
MW391.59 g/mol
LogP5.85
Rot. Bonds7

About 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 112785398) has the molecular formula C18H21N3OS3 and a molecular weight of 391.59 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID112785398
Molecular FormulaC18H21N3OS3
Molecular Weight391.59 g/mol
Exact Mass391.08
IUPAC Name3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(SCc2ccc(C(C)C)cc2)s1
InChIInChI=1S/C18H21N3OS3/c1-11(2)15-7-5-14(6-8-15)9-23-17-19-20-18(25-17)24-10-16-12(3)21-22-13(16)4/h5-8,11H,9-10H2,1-4H3
InChIKeyDVZODQOZQQQZOP-UHFFFAOYSA-N
XLogP5.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 35696308
(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7847700
2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 46602188
2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33331375
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223377
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 37145941
N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55989183
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
1-(4-methylpiperidin-1-yl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 52889510
4-(butan-2-ylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 59882082
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole (CID 112785398) is 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSc1nnc(SCc2ccc(C(C)C)cc2)s1.
What is the InChIKey of 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is DVZODQOZQQQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS3/c1-11(2)15-7-5-14(6-8-15)9-23-17-19-20-18(25-17)24-10-16-12(3)21-22-13(16)4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 391.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 112785398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).