4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole

C21H21N3S2 — CID 2815210

IUPAC4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole
SMILESc1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)ccc1-c1csnn1
InChIInChI=1S/C21H21N3S2/c1-3-17(4-2-16(1)18-11-26-24-23-18)20-22-19(12-25-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11-15H,5-10H2
InChIKeySDMVIYDMZNTOGP-UHFFFAOYSA-N
MW379.55 g/mol
LogP5.80
Rot. Bonds3

About 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole

4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole (PubChem CID 2815210) has the molecular formula C21H21N3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole
PubChem CID2815210
Molecular FormulaC21H21N3S2
Molecular Weight379.55 g/mol
Exact Mass379.12
IUPAC Name4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole
SMILESc1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)ccc1-c1csnn1
InChIInChI=1S/C21H21N3S2/c1-3-17(4-2-16(1)18-11-26-24-23-18)20-22-19(12-25-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11-15H,5-10H2
InChIKeySDMVIYDMZNTOGP-UHFFFAOYSA-N
XLogP5.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole (CID 2815210) is 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole is c1cc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)ccc1-c1csnn1.
What is the InChIKey of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole?
The InChIKey is SDMVIYDMZNTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S2/c1-3-17(4-2-16(1)18-11-26-24-23-18)20-22-19(12-25-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,11-15H,5-10H2.
What are the key properties of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole?
4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole has a molecular weight of 379.55 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]thiadiazole is sourced from PubChem (CID 2815210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).