N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H18N4OS3 — CID 7754374

IUPACN-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3coc(-c4cccs4)n3)s2)cc1
InChIInChI=1S/C19H18N4OS3/c1-12(2)13-5-7-14(8-6-13)21-18-22-23-19(27-18)26-11-15-10-24-17(20-15)16-4-3-9-25-16/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyZEYBUUBHTPRTQX-UHFFFAOYSA-N
MW414.58 g/mol
LogP6.41
Rot. Bonds7

About N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7754374) has the molecular formula C19H18N4OS3 and a molecular weight of 414.58 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID7754374
Molecular FormulaC19H18N4OS3
Molecular Weight414.58 g/mol
Exact Mass414.06
IUPAC NameN-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3coc(-c4cccs4)n3)s2)cc1
InChIInChI=1S/C19H18N4OS3/c1-12(2)13-5-7-14(8-6-13)21-18-22-23-19(27-18)26-11-15-10-24-17(20-15)16-4-3-9-25-16/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyZEYBUUBHTPRTQX-UHFFFAOYSA-N
XLogP6.41
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873886
N-(3-fluorophenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674330
4-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 8804352
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 2388230
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-ol
CID 103705810
2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 17437492
N-methyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 8911488
5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 33347592
N-[3-[[5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575405
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]butan-2-amine
CID 66230325
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 7754374) is N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)c1ccc(Nc2nnc(SCc3coc(-c4cccs4)n3)s2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZEYBUUBHTPRTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS3/c1-12(2)13-5-7-14(8-6-13)21-18-22-23-19(27-18)26-11-15-10-24-17(20-15)16-4-3-9-25-16/h3-10,12H,11H2,1-2H3,(H,21,22).
What are the key properties of N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 414.58 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7754374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).