2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide

C29H31N3OS — CID 23772258

IUPAC2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H31N3OS/c1-6-25(28(33)30-24-9-7-8-20(4)21(24)5)34-29-31-26(22-14-10-18(2)11-15-22)27(32-29)23-16-12-19(3)13-17-23/h7-17,25H,6H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyJOEKHOVQWLVMEH-UHFFFAOYSA-N
MW469.65 g/mol
LogP7.49
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide (PubChem CID 23772258) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide
PubChem CID23772258
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide
SMILESCCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C29H31N3OS/c1-6-25(28(33)30-24-9-7-8-20(4)21(24)5)34-29-31-26(22-14-10-18(2)11-15-22)27(32-29)23-16-12-19(3)13-17-23/h7-17,25H,6H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyJOEKHOVQWLVMEH-UHFFFAOYSA-N
XLogP7.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23886348
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23914464
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-pyridin-3-ylbutanamide
CID 23886331
2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butanoylamino]benzamide
CID 23886369
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)butanamide
CID 23970321
N-(2,3-dimethylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136683967
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
N-(1,3-benzodioxol-5-yl)-2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]butanamide
CID 23970318
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
CID 20908523
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25043711

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide (CID 23772258) is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide is CCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
The InChIKey is JOEKHOVQWLVMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-6-25(28(33)30-24-9-7-8-20(4)21(24)5)34-29-31-26(22-14-10-18(2)11-15-22)27(32-29)23-16-12-19(3)13-17-23/h7-17,25H,6H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide?
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide has a molecular weight of 469.65 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)butanamide is sourced from PubChem (CID 23772258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).