N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide

C25H28N6O2S — CID 1429279

IUPACN-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12
InChIInChI=1S/C25H28N6O2S/c1-17-9-5-6-12-19(17)27-23(33)16-34-25-29-28-24-30(20-13-7-8-14-21(20)31(24)25)15-22(32)26-18-10-3-2-4-11-18/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,26,32)(H,27,33)
InChIKeyCBCWZHHFBSRCIO-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.17
Rot. Bonds7

About N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide

N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide (PubChem CID 1429279) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
PubChem CID1429279
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
SMILESCc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12
InChIInChI=1S/C25H28N6O2S/c1-17-9-5-6-12-19(17)27-23(33)16-34-25-29-28-24-30(20-13-7-8-14-21(20)31(24)25)15-22(32)26-18-10-3-2-4-11-18/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,26,32)(H,27,33)
InChIKeyCBCWZHHFBSRCIO-UHFFFAOYSA-N
XLogP4.17
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429293
N-cyclohexyl-2-[1-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429295
ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
CID 1429272
N-cyclohexyl-2-[1-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429303
N-cyclohexyl-2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)acetamide
CID 1429270
N-(2-methylphenyl)-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 1429182
N-cyclohexyl-2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3227120
N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 3226373
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
2-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3227125
N-cyclohexyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1143807
N-cyclohexyl-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374032

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide (CID 1429279) is N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide is Cc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12.
What is the InChIKey of N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The InChIKey is CBCWZHHFBSRCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-17-9-5-6-12-19(17)27-23(33)16-34-25-29-28-24-30(20-13-7-8-14-21(20)31(24)25)15-22(32)26-18-10-3-2-4-11-18/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,26,32)(H,27,33).
What are the key properties of N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide is sourced from PubChem (CID 1429279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).