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

C28H35N5S — CID 44573628

IUPAC5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole
SMILESCCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIInChI=1S/C28H35N5S/c1-6-25-29-19(2)24(34-25)18-32-14-16-33(17-15-32)23-9-7-8-22-26(23)31-27(30-22)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,30,31)
InChIKeyIUORVMGQLLUQHC-UHFFFAOYSA-N
MW473.69 g/mol
LogP6.18
Rot. Bonds5

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

5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole (PubChem CID 44573628) has the molecular formula C28H35N5S and a molecular weight of 473.69 g/mol. Its IUPAC name is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole
PubChem CID44573628
Molecular FormulaC28H35N5S
Molecular Weight473.69 g/mol
Exact Mass473.26
IUPAC Name5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole
SMILESCCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)s1
InChIInChI=1S/C28H35N5S/c1-6-25-29-19(2)24(34-25)18-32-14-16-33(17-15-32)23-9-7-8-22-26(23)31-27(30-22)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,30,31)
InChIKeyIUORVMGQLLUQHC-UHFFFAOYSA-N
XLogP6.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.18
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-ethyl-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole (CID 44573628) is 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole is CCc1nc(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-ethyl-4-methyl-1,3-thiazole?
The InChIKey is IUORVMGQLLUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5S/c1-6-25-29-19(2)24(34-25)18-32-14-16-33(17-15-32)23-9-7-8-22-26(23)31-27(30-22)20-10-12-21(13-11-20)28(3,4)5/h7-13H,6,14-18H2,1-5H3,(H,30,31).
What are the key properties of 5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole?
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-ethyl-4-methyl-1,3-thiazole has a molecular weight of 473.69 g/mol, XLogP of 6.18, 5 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-ethyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 44573628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).