2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C18H18N6OS2 — CID 3227422

IUPAC2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nccs3)n12
InChIInChI=1S/C18H18N6OS2/c1-18(2,3)15-20-12-7-5-4-6-11(12)14-22-23-17(24(14)15)27-10-13(25)21-16-19-8-9-26-16/h4-9H,10H2,1-3H3,(H,19,21,25)
InChIKeyUHOHJZGYNSRGFE-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.76
Rot. Bonds4

About 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3227422) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID3227422
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nccs3)n12
InChIInChI=1S/C18H18N6OS2/c1-18(2,3)15-20-12-7-5-4-6-11(12)14-22-23-17(24(14)15)27-10-13(25)21-16-19-8-9-26-16/h4-9H,10H2,1-3H3,(H,19,21,25)
InChIKeyUHOHJZGYNSRGFE-UHFFFAOYSA-N
XLogP3.76
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 3227422) is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nccs3)n12.
What is the InChIKey of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UHOHJZGYNSRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-18(2,3)15-20-12-7-5-4-6-11(12)14-22-23-17(24(14)15)27-10-13(25)21-16-19-8-9-26-16/h4-9H,10H2,1-3H3,(H,19,21,25).
What are the key properties of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 398.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3227422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).