3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H26N6O2S — CID 1200954

IUPAC3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C24H26N6O2S/c1-16-6-5-7-19(14-16)29-17(2)26-27-24(29)33-15-22(31)28-12-10-18(11-13-28)30-21-9-4-3-8-20(21)25-23(30)32/h3-9,14,18H,10-13,15H2,1-2H3,(H,25,32)
InChIKeyVHUGPHPOQNWGEV-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.48
Rot. Bonds5

About 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 1200954) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID1200954
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C24H26N6O2S/c1-16-6-5-7-19(14-16)29-17(2)26-27-24(29)33-15-22(31)28-12-10-18(11-13-28)30-21-9-4-3-8-20(21)25-23(30)32/h3-9,14,18H,10-13,15H2,1-2H3,(H,25,32)
InChIKeyVHUGPHPOQNWGEV-UHFFFAOYSA-N
XLogP3.48
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179
6-amino-1-cyclopropyl-5-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 34788383
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 30010182
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51246913
3-[1-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46482052
3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42725829
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1319312
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
3-[1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 70707174

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 1200954) is 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.
What is the InChIKey of 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VHUGPHPOQNWGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-16-6-5-7-19(14-16)29-17(2)26-27-24(29)33-15-22(31)28-12-10-18(11-13-28)30-21-9-4-3-8-20(21)25-23(30)32/h3-9,14,18H,10-13,15H2,1-2H3,(H,25,32).
What are the key properties of 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 462.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 1200954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).