4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole

C26H24N6OS — CID 19603842

IUPAC4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole
SMILESCc1ccc2c(-c3nn[nH]n3)cn(Cc3ccc4oc(-c5nc(C(C)(C)C)cs5)cc4c3)c2c1
InChIInChI=1S/C26H24N6OS/c1-15-5-7-18-19(24-28-30-31-29-24)13-32(20(18)9-15)12-16-6-8-21-17(10-16)11-22(33-21)25-27-23(14-34-25)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,28,29,30,31)
InChIKeyOLIRJUVUBHPYTL-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.35
Rot. Bonds4

About 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole

4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole (PubChem CID 19603842) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole
PubChem CID19603842
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC Name4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole
SMILESCc1ccc2c(-c3nn[nH]n3)cn(Cc3ccc4oc(-c5nc(C(C)(C)C)cs5)cc4c3)c2c1
InChIInChI=1S/C26H24N6OS/c1-15-5-7-18-19(24-28-30-31-29-24)13-32(20(18)9-15)12-16-6-8-21-17(10-16)11-22(33-21)25-27-23(14-34-25)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,28,29,30,31)
InChIKeyOLIRJUVUBHPYTL-UHFFFAOYSA-N
XLogP6.35
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole (CID 19603842) is 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole is Cc1ccc2c(-c3nn[nH]n3)cn(Cc3ccc4oc(-c5nc(C(C)(C)C)cs5)cc4c3)c2c1.
What is the InChIKey of 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
The InChIKey is OLIRJUVUBHPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-15-5-7-18-19(24-28-30-31-29-24)13-32(20(18)9-15)12-16-6-8-21-17(10-16)11-22(33-21)25-27-23(14-34-25)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,28,29,30,31).
What are the key properties of 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole?
4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole has a molecular weight of 468.59 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-[[6-methyl-3-(2H-tetrazol-5-yl)indol-1-yl]methyl]-1-benzofuran-2-yl]-1,3-thiazole is sourced from PubChem (CID 19603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).