4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole

C23H25N3S2 — CID 2747385

IUPAC4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole
SMILESCSc1nn(-c2ccccc2)cc1-c1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C23H25N3S2/c1-27-22-19(13-26(25-22)18-5-3-2-4-6-18)21-24-20(14-28-21)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,13-17H,7-12H2,1H3
InChIKeyKBHAPVHJMOCZQA-UHFFFAOYSA-N
MW407.61 g/mol
LogP6.19
Rot. Bonds4

About 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole

4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole (PubChem CID 2747385) has the molecular formula C23H25N3S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole
PubChem CID2747385
Molecular FormulaC23H25N3S2
Molecular Weight407.61 g/mol
Exact Mass407.15
IUPAC Name4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole
SMILESCSc1nn(-c2ccccc2)cc1-c1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C23H25N3S2/c1-27-22-19(13-26(25-22)18-5-3-2-4-6-18)21-24-20(14-28-21)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,13-17H,7-12H2,1H3
InChIKeyKBHAPVHJMOCZQA-UHFFFAOYSA-N
XLogP6.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole (CID 2747385) is 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole is CSc1nn(-c2ccccc2)cc1-c1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is KBHAPVHJMOCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S2/c1-27-22-19(13-26(25-22)18-5-3-2-4-6-18)21-24-20(14-28-21)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,13-17H,7-12H2,1H3.
What are the key properties of 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole?
4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 407.61 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-(3-methylsulfanyl-1-phenylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 2747385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).