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

C21H20N4S3 — CID 2388230

IUPAC5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3csc(-c4ccccc4)n3)s2)cc1
InChIInChI=1S/C21H20N4S3/c1-14(2)15-8-10-17(11-9-15)23-20-24-25-21(28-20)27-13-18-12-26-19(22-18)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
InChIKeyHJXOJKNVFJVVQF-UHFFFAOYSA-N
MW424.62 g/mol
LogP6.82
Rot. Bonds7

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

5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2388230) has the molecular formula C21H20N4S3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2388230
Molecular FormulaC21H20N4S3
Molecular Weight424.62 g/mol
Exact Mass424.09
IUPAC Name5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3csc(-c4ccccc4)n3)s2)cc1
InChIInChI=1S/C21H20N4S3/c1-14(2)15-8-10-17(11-9-15)23-20-24-25-21(28-20)27-13-18-12-26-19(22-18)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
InChIKeyHJXOJKNVFJVVQF-UHFFFAOYSA-N
XLogP6.82
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine (CID 2388230) is 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine is CC(C)c1ccc(Nc2nnc(SCc3csc(-c4ccccc4)n3)s2)cc1.
What is the InChIKey of 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is HJXOJKNVFJVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S3/c1-14(2)15-8-10-17(11-9-15)23-20-24-25-21(28-20)27-13-18-12-26-19(22-18)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24).
What are the key properties of 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 424.62 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2388230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).