4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole

C21H31N5S — CID 126641292

IUPAC4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole
SMILESCC(C)(CCC(C)(CCC(C)(C)c1ccn[nH]1)c1cnc[nH]1)c1cscn1
InChIInChI=1S/C21H31N5S/c1-19(2,16-6-11-25-26-16)7-9-21(5,17-12-22-14-23-17)10-8-20(3,4)18-13-27-15-24-18/h6,11-15H,7-10H2,1-5H3,(H,22,23)(H,25,26)
InChIKeyRDYQIWYSJJNCPR-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.36
Rot. Bonds9

About 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole

4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole (PubChem CID 126641292) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole
PubChem CID126641292
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole
SMILESCC(C)(CCC(C)(CCC(C)(C)c1ccn[nH]1)c1cnc[nH]1)c1cscn1
InChIInChI=1S/C21H31N5S/c1-19(2,16-6-11-25-26-16)7-9-21(5,17-12-22-14-23-17)10-8-20(3,4)18-13-27-15-24-18/h6,11-15H,7-10H2,1-5H3,(H,22,23)(H,25,26)
InChIKeyRDYQIWYSJJNCPR-UHFFFAOYSA-N
XLogP5.36
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole?
The IUPAC name of 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole (CID 126641292) is 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole is CC(C)(CCC(C)(CCC(C)(C)c1ccn[nH]1)c1cnc[nH]1)c1cscn1.
What is the InChIKey of 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole?
The InChIKey is RDYQIWYSJJNCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-19(2,16-6-11-25-26-16)7-9-21(5,17-12-22-14-23-17)10-8-20(3,4)18-13-27-15-24-18/h6,11-15H,7-10H2,1-5H3,(H,22,23)(H,25,26).
What are the key properties of 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole?
4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole has a molecular weight of 385.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-imidazol-5-yl)-2,5,8-trimethyl-8-(1H-pyrazol-5-yl)nonan-2-yl]-1,3-thiazole is sourced from PubChem (CID 126641292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).