2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole

C26H33NO2S2 — CID 160960085

IUPAC2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2nc(-c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C26H33NO2S2/c1-26(2,3)31(28,29)18-20-13-11-19(12-14-20)15-16-25-27-24(17-30-25)23-10-6-8-21-7-4-5-9-22(21)23/h4-10,17,19-20H,11-16,18H2,1-3H3
InChIKeyIIFXNHBWUGMJOE-UHFFFAOYSA-N
MW455.69 g/mol
LogP6.92
Rot. Bonds6

About 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole

2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole (PubChem CID 160960085) has the molecular formula C26H33NO2S2 and a molecular weight of 455.69 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
PubChem CID160960085
Molecular FormulaC26H33NO2S2
Molecular Weight455.69 g/mol
Exact Mass455.20
IUPAC Name2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2nc(-c3cccc4ccccc34)cs2)CC1
InChIInChI=1S/C26H33NO2S2/c1-26(2,3)31(28,29)18-20-13-11-19(12-14-20)15-16-25-27-24(17-30-25)23-10-6-8-21-7-4-5-9-22(21)23/h4-10,17,19-20H,11-16,18H2,1-3H3
InChIKeyIIFXNHBWUGMJOE-UHFFFAOYSA-N
XLogP6.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole?
The IUPAC name of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole (CID 160960085) is 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole.
What is the SMILES notation for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole?
The canonical SMILES for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole is CC(C)(C)S(=O)(=O)CC1CCC(CCc2nc(-c3cccc4ccccc34)cs2)CC1.
What is the InChIKey of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole?
The InChIKey is IIFXNHBWUGMJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2S2/c1-26(2,3)31(28,29)18-20-13-11-19(12-14-20)15-16-25-27-24(17-30-25)23-10-6-8-21-7-4-5-9-22(21)23/h4-10,17,19-20H,11-16,18H2,1-3H3.
What are the key properties of 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole?
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole has a molecular weight of 455.69 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole is sourced from PubChem (CID 160960085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).