bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine

C54H96N6OS4 — CID 165061510

IUPACbis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNC(=O)c1csc(CC(C)(C)C)n1.CC(C)(C)CNCc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1
InChIInChI=1S/C14H24N2OS.C14H26N2S.2C13H23NS/c1-13(2,3)7-11-16-10(8-18-11)12(17)15-9-14(4,5)6;1-13(2,3)7-12-16-11(9-17-12)8-15-10-14(4,5)6;2*1-12(2,3)7-10-9-15-11(14-10)8-13(4,5)6/h8H,7,9H2,1-6H3,(H,15,17);9,15H,7-8,10H2,1-6H3;2*9H,7-8H2,1-6H3
InChIKeyRHBHQURKPQWASX-UHFFFAOYSA-N
MW973.67 g/mol
LogP16.02
Rot. Bonds11

About bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine

bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine (PubChem CID 165061510) has the molecular formula C54H96N6OS4 and a molecular weight of 973.67 g/mol. Its IUPAC name is bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Namebis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
PubChem CID165061510
Molecular FormulaC54H96N6OS4
Molecular Weight973.67 g/mol
Exact Mass972.65
IUPAC Namebis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNC(=O)c1csc(CC(C)(C)C)n1.CC(C)(C)CNCc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1
InChIInChI=1S/C14H24N2OS.C14H26N2S.2C13H23NS/c1-13(2,3)7-11-16-10(8-18-11)12(17)15-9-14(4,5)6;1-13(2,3)7-12-16-11(9-17-12)8-15-10-14(4,5)6;2*1-12(2,3)7-10-9-15-11(14-10)8-13(4,5)6/h8H,7,9H2,1-6H3,(H,15,17);9,15H,7-8,10H2,1-6H3;2*9H,7-8H2,1-6H3
InChIKeyRHBHQURKPQWASX-UHFFFAOYSA-N
XLogP16.02
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.67
LogP ≤ 516.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine (CID 165061510) is bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine is CC(C)(C)CNC(=O)c1csc(CC(C)(C)C)n1.CC(C)(C)CNCc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1.CC(C)(C)Cc1csc(CC(C)(C)C)n1.
What is the InChIKey of bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is RHBHQURKPQWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS.C14H26N2S.2C13H23NS/c1-13(2,3)7-11-16-10(8-18-11)12(17)15-9-14(4,5)6;1-13(2,3)7-12-16-11(9-17-12)8-15-10-14(4,5)6;2*1-12(2,3)7-10-9-15-11(14-10)8-13(4,5)6/h8H,7,9H2,1-6H3,(H,15,17);9,15H,7-8,10H2,1-6H3;2*9H,7-8H2,1-6H3.
What are the key properties of bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine?
bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 973.67 g/mol, XLogP of 16.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-bis(2,2-dimethylpropyl)-1,3-thiazole);N,2-bis(2,2-dimethylpropyl)-1,3-thiazole-4-carboxamide;N-[[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 165061510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).