1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one

C26H29N3O3S — CID 59848652

IUPAC1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCn2c(-c3cscn3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C26H29N3O3S/c1-17(2)14-23(30)19-10-11-24(18(3)25(19)31)32-13-7-6-12-29-22-9-5-4-8-20(22)28-26(29)21-15-33-16-27-21/h4-5,8-11,15-17,31H,6-7,12-14H2,1-3H3
InChIKeyGIPLOVUPBFVDRQ-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.26
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 59848652) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
PubChem CID59848652
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCn2c(-c3cscn3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C26H29N3O3S/c1-17(2)14-23(30)19-10-11-24(18(3)25(19)31)32-13-7-6-12-29-22-9-5-4-8-20(22)28-26(29)21-15-33-16-27-21/h4-5,8-11,15-17,31H,6-7,12-14H2,1-3H3
InChIKeyGIPLOVUPBFVDRQ-UHFFFAOYSA-N
XLogP6.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-3-methyl-4-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one
CID 11496073
1-[2-hydroxy-3-methyl-4-[4-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]-3-methylbutan-2-one
CID 91070713
1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
CID 69249903
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 11425053
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
CID 11610999
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
(2S)-1,1,1-trifluoro-2-methyl-3-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-ol
CID 124734038
N-[(4-methylphenyl)methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17489928
N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969257
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 27769405
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 27769406

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one (CID 59848652) is 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one is Cc1c(OCCCCn2c(-c3cscn3)nc3ccccc32)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is GIPLOVUPBFVDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-17(2)14-23(30)19-10-11-24(18(3)25(19)31)32-13-7-6-12-29-22-9-5-4-8-20(22)28-26(29)21-15-33-16-27-21/h4-5,8-11,15-17,31H,6-7,12-14H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 463.60 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[4-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 59848652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).