5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole

C22H27N3S2 — CID 2741747

IUPAC5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole
SMILESCCc1cc2c(cc1-c1csc(-c3snnc3C)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27N3S2/c1-7-14-10-16-17(22(5,6)9-8-21(16,3)4)11-15(14)18-12-26-20(23-18)19-13(2)24-25-27-19/h10-12H,7-9H2,1-6H3
InChIKeyQQWWXZJYSZKKSM-UHFFFAOYSA-N
MW397.61 g/mol
LogP6.55
Rot. Bonds3

About 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole

5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole (PubChem CID 2741747) has the molecular formula C22H27N3S2 and a molecular weight of 397.61 g/mol. Its IUPAC name is 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole
PubChem CID2741747
Molecular FormulaC22H27N3S2
Molecular Weight397.61 g/mol
Exact Mass397.16
IUPAC Name5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole
SMILESCCc1cc2c(cc1-c1csc(-c3snnc3C)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H27N3S2/c1-7-14-10-16-17(22(5,6)9-8-21(16,3)4)11-15(14)18-12-26-20(23-18)19-13(2)24-25-27-19/h10-12H,7-9H2,1-6H3
InChIKeyQQWWXZJYSZKKSM-UHFFFAOYSA-N
XLogP6.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole?
The IUPAC name of 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole (CID 2741747) is 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole.
What is the SMILES notation for 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole?
The canonical SMILES for 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole is CCc1cc2c(cc1-c1csc(-c3snnc3C)n1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole?
The InChIKey is QQWWXZJYSZKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S2/c1-7-14-10-16-17(22(5,6)9-8-21(16,3)4)11-15(14)18-12-26-20(23-18)19-13(2)24-25-27-19/h10-12H,7-9H2,1-6H3.
What are the key properties of 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole?
5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole has a molecular weight of 397.61 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole is sourced from PubChem (CID 2741747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).