5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole

C27H33N5S — CID 44573627

IUPAC5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIInChI=1S/C27H33N5S/c1-18-24(33-19(2)28-18)17-31-13-15-32(16-14-31)23-8-6-7-22-25(23)30-26(29-22)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,29,30)
InChIKeyXELLOVVHUOWNOK-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.92
Rot. Bonds4

About 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole

5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole (PubChem CID 44573627) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
PubChem CID44573627
Molecular FormulaC27H33N5S
Molecular Weight459.66 g/mol
Exact Mass459.25
IUPAC Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
SMILESCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIInChI=1S/C27H33N5S/c1-18-24(33-19(2)28-18)17-31-13-15-32(16-14-31)23-8-6-7-22-25(23)30-26(29-22)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,29,30)
InChIKeyXELLOVVHUOWNOK-UHFFFAOYSA-N
XLogP5.92
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole (CID 44573627) is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole is Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1.
What is the InChIKey of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is XELLOVVHUOWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5S/c1-18-24(33-19(2)28-18)17-31-13-15-32(16-14-31)23-8-6-7-22-25(23)30-26(29-22)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,29,30).
What are the key properties of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 459.66 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 44573627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).