3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole

C22H36N2S2 — CID 139317576

IUPAC3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole
SMILESCC(C)(C)c1cc(C(C)(C)CCC(C)(C)c2nc(C(C)(C)C)cs2)sn1
InChIInChI=1S/C22H36N2S2/c1-19(2,3)15-13-17(26-24-15)21(7,8)11-12-22(9,10)18-23-16(14-25-18)20(4,5)6/h13-14H,11-12H2,1-10H3
InChIKeyNVTVQUNTKSXVOC-UHFFFAOYSA-N
MW392.68 g/mol
LogP7.23
Rot. Bonds5

About 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole

3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole (PubChem CID 139317576) has the molecular formula C22H36N2S2 and a molecular weight of 392.68 g/mol. Its IUPAC name is 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole
PubChem CID139317576
Molecular FormulaC22H36N2S2
Molecular Weight392.68 g/mol
Exact Mass392.23
IUPAC Name3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole
SMILESCC(C)(C)c1cc(C(C)(C)CCC(C)(C)c2nc(C(C)(C)C)cs2)sn1
InChIInChI=1S/C22H36N2S2/c1-19(2,3)15-13-17(26-24-15)21(7,8)11-12-22(9,10)18-23-16(14-25-18)20(4,5)6/h13-14H,11-12H2,1-10H3
InChIKeyNVTVQUNTKSXVOC-UHFFFAOYSA-N
XLogP7.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole with MolForge

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Related Compounds

2-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylpentan-2-amine
CID 61332465
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methylpentan-2-amine
CID 61332734
1-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-N-methylpropan-1-amine
CID 64918893
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methylbutan-2-amine
CID 61332933
4-(4-tert-butyl-1,3-thiazol-2-yl)-N,2,6-trimethylheptan-4-amine
CID 114868550
2-(2,3-dimethylbutan-2-yl)-4-(2-methylbutan-2-yl)-1,3-thiazole
CID 155042066
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine
CID 80558828
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-N-methylpropan-2-amine
CID 114832562
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-fluorophenyl)-N-methylpropan-2-amine
CID 114832560
1-(4-tert-butyl-1,3-thiazol-2-yl)-2,3,3-trimethylbutan-2-ol
CID 115401016
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-methoxy-N-propan-2-ylpropan-2-amine
CID 62534931
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)heptan-2-yl]cyclopropanamine
CID 80558537

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole?
The IUPAC name of 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole (CID 139317576) is 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole.
What is the SMILES notation for 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole?
The canonical SMILES for 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole is CC(C)(C)c1cc(C(C)(C)CCC(C)(C)c2nc(C(C)(C)C)cs2)sn1.
What is the InChIKey of 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole?
The InChIKey is NVTVQUNTKSXVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2S2/c1-19(2,3)15-13-17(26-24-15)21(7,8)11-12-22(9,10)18-23-16(14-25-18)20(4,5)6/h13-14H,11-12H2,1-10H3.
What are the key properties of 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole?
3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole has a molecular weight of 392.68 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[5-(4-tert-butyl-1,3-thiazol-2-yl)-2,5-dimethylhexan-2-yl]-1,2-thiazole is sourced from PubChem (CID 139317576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).