3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide

C27H26ClN3O2S — CID 23775143

IUPAC3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1
InChIInChI=1S/C27H26ClN3O2S/c1-17-4-8-19(9-5-17)25-26(20-10-6-18(2)7-11-20)31-27(30-25)34-15-14-24(32)29-22-16-21(28)12-13-23(22)33-3/h4-13,16H,14-15H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyMQZSZBVPPKALGP-UHFFFAOYSA-N
MW492.04 g/mol
LogP7.14
Rot. Bonds8

About 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 23775143) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID23775143
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1
InChIInChI=1S/C27H26ClN3O2S/c1-17-4-8-19(9-5-17)25-26(20-10-6-18(2)7-11-20)31-27(30-25)34-15-14-24(32)29-22-16-21(28)12-13-23(22)33-3/h4-13,16H,14-15H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyMQZSZBVPPKALGP-UHFFFAOYSA-N
XLogP7.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23832975
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23804159
N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23804204
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23858757
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
CID 23889215
4-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804200
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23775094
N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26094727
3-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804202
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25038153
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23745934

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 23775143) is 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)CCSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1.
What is the InChIKey of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is MQZSZBVPPKALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-17-4-8-19(9-5-17)25-26(20-10-6-18(2)7-11-20)31-27(30-25)34-15-14-24(32)29-22-16-21(28)12-13-23(22)33-3/h4-13,16H,14-15H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide?
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 492.04 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 23775143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).