5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole

C21H31NS — CID 155415812

IUPAC5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole
SMILESCC(C)c1ccc(C(C)CCC(C)c2ncc(C(C)C)s2)cc1
InChIInChI=1S/C21H31NS/c1-14(2)18-9-11-19(12-10-18)16(5)7-8-17(6)21-22-13-20(23-21)15(3)4/h9-17H,7-8H2,1-6H3
InChIKeyCRWVZAKRMNDEGN-UHFFFAOYSA-N
MW329.55 g/mol
LogP7.08
Rot. Bonds7

About 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole

5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole (PubChem CID 155415812) has the molecular formula C21H31NS and a molecular weight of 329.55 g/mol. Its IUPAC name is 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole
PubChem CID155415812
Molecular FormulaC21H31NS
Molecular Weight329.55 g/mol
Exact Mass329.22
IUPAC Name5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole
SMILESCC(C)c1ccc(C(C)CCC(C)c2ncc(C(C)C)s2)cc1
InChIInChI=1S/C21H31NS/c1-14(2)18-9-11-19(12-10-18)16(5)7-8-17(6)21-22-13-20(23-21)15(3)4/h9-17H,7-8H2,1-6H3
InChIKeyCRWVZAKRMNDEGN-UHFFFAOYSA-N
XLogP7.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole?
The IUPAC name of 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole (CID 155415812) is 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole?
The canonical SMILES for 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole is CC(C)c1ccc(C(C)CCC(C)c2ncc(C(C)C)s2)cc1.
What is the InChIKey of 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole?
The InChIKey is CRWVZAKRMNDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NS/c1-14(2)18-9-11-19(12-10-18)16(5)7-8-17(6)21-22-13-20(23-21)15(3)4/h9-17H,7-8H2,1-6H3.
What are the key properties of 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole?
5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole has a molecular weight of 329.55 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-[5-(4-propan-2-ylphenyl)hexan-2-yl]-1,3-thiazole is sourced from PubChem (CID 155415812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).