2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

C23H25N5O2S — CID 3221504

IUPAC2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIInChI=1S/C23H25N5O2S/c1-13-20(28-30-27-13)25-19(29)12-31-21-17-4-2-3-5-18(17)24-22(26-21)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16H,6-12H2,1H3,(H,25,28,29)
InChIKeyBWJNHXKNQNNLGJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.52
Rot. Bonds5

About 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 3221504) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID3221504
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIInChI=1S/C23H25N5O2S/c1-13-20(28-30-27-13)25-19(29)12-31-21-17-4-2-3-5-18(17)24-22(26-21)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16H,6-12H2,1H3,(H,25,28,29)
InChIKeyBWJNHXKNQNNLGJ-UHFFFAOYSA-N
XLogP4.52
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 3221504) is 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12.
What is the InChIKey of 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is BWJNHXKNQNNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13-20(28-30-27-13)25-19(29)12-31-21-17-4-2-3-5-18(17)24-22(26-21)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,14-16H,6-12H2,1H3,(H,25,28,29).
What are the key properties of 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 435.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)quinazolin-4-yl]sulfanyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 3221504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).