2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide

C31H29N3OS — CID 23886348

IUPAC2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C31H29N3OS/c1-4-27(30(35)32-26-11-7-9-22-8-5-6-10-25(22)26)36-31-33-28(23-16-12-20(2)13-17-23)29(34-31)24-18-14-21(3)15-19-24/h5-19,27H,4H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyHMZXYJWSJUHOMF-UHFFFAOYSA-N
MW491.66 g/mol
LogP8.02
Rot. Bonds7

About 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide

2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide (PubChem CID 23886348) has the molecular formula C31H29N3OS and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
PubChem CID23886348
Molecular FormulaC31H29N3OS
Molecular Weight491.66 g/mol
Exact Mass491.20
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C31H29N3OS/c1-4-27(30(35)32-26-11-7-9-22-8-5-6-10-25(22)26)36-31-33-28(23-16-12-20(2)13-17-23)29(34-31)24-18-14-21(3)15-19-24/h5-19,27H,4H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyHMZXYJWSJUHOMF-UHFFFAOYSA-N
XLogP8.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,3-dimethylphenyl)butanamide
CID 23772258
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-pyridin-3-ylbutanamide
CID 23886331
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)butanamide
CID 23970321
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 135715589
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25043711
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide (CID 23886348) is 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide is CCC(Sc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The InChIKey is HMZXYJWSJUHOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3OS/c1-4-27(30(35)32-26-11-7-9-22-8-5-6-10-25(22)26)36-31-33-28(23-16-12-20(2)13-17-23)29(34-31)24-18-14-21(3)15-19-24/h5-19,27H,4H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide has a molecular weight of 491.66 g/mol, XLogP of 8.02, 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-naphthalen-1-ylbutanamide is sourced from PubChem (CID 23886348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).