5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole

C17H28N2S2 — CID 139373413

IUPAC5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole
SMILESCc1nc(C(C)C)sc1CCC(C)(C)C1=NC(C)(C)CS1
InChIInChI=1S/C17H28N2S2/c1-11(2)14-18-12(3)13(21-14)8-9-16(4,5)15-19-17(6,7)10-20-15/h11H,8-10H2,1-7H3
InChIKeyLIQGMBBCQFWAOM-UHFFFAOYSA-N
MW324.56 g/mol
LogP5.46
Rot. Bonds5

About 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole

5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 139373413) has the molecular formula C17H28N2S2 and a molecular weight of 324.56 g/mol. Its IUPAC name is 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole
PubChem CID139373413
Molecular FormulaC17H28N2S2
Molecular Weight324.56 g/mol
Exact Mass324.17
IUPAC Name5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole
SMILESCc1nc(C(C)C)sc1CCC(C)(C)C1=NC(C)(C)CS1
InChIInChI=1S/C17H28N2S2/c1-11(2)14-18-12(3)13(21-14)8-9-16(4,5)15-19-17(6,7)10-20-15/h11H,8-10H2,1-7H3
InChIKeyLIQGMBBCQFWAOM-UHFFFAOYSA-N
XLogP5.46
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole (CID 139373413) is 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole is Cc1nc(C(C)C)sc1CCC(C)(C)C1=NC(C)(C)CS1.
What is the InChIKey of 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole?
The InChIKey is LIQGMBBCQFWAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S2/c1-11(2)14-18-12(3)13(21-14)8-9-16(4,5)15-19-17(6,7)10-20-15/h11H,8-10H2,1-7H3.
What are the key properties of 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole?
5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 324.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 139373413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).