N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

C23H25N5OS — CID 3226373

IUPACN-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)NC4CCCC4)nnc23)cc1
InChIInChI=1S/C23H25N5OS/c1-16-10-12-17(13-11-16)14-27-19-8-4-5-9-20(19)28-22(27)25-26-23(28)30-15-21(29)24-18-6-2-3-7-18/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H,24,29)
InChIKeyMGKDUKYWURFNFO-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.19
Rot. Bonds6

About N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (PubChem CID 3226373) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
PubChem CID3226373
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c3ccccc3n3c(SCC(=O)NC4CCCC4)nnc23)cc1
InChIInChI=1S/C23H25N5OS/c1-16-10-12-17(13-11-16)14-27-19-8-4-5-9-20(19)28-22(27)25-26-23(28)30-15-21(29)24-18-6-2-3-7-18/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H,24,29)
InChIKeyMGKDUKYWURFNFO-UHFFFAOYSA-N
XLogP4.19
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 43816368
N-cyclohexyl-2-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429279
ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
CID 1429272
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325052
N-cyclohexyl-2-[1-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429303
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382
N-cyclopentyl-2-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]acetamide
CID 2772861
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide (CID 3226373) is N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)NC4CCCC4)nnc23)cc1.
What is the InChIKey of N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
The InChIKey is MGKDUKYWURFNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-16-10-12-17(13-11-16)14-27-19-8-4-5-9-20(19)28-22(27)25-26-23(28)30-15-21(29)24-18-6-2-3-7-18/h4-5,8-13,18H,2-3,6-7,14-15H2,1H3,(H,24,29).
What are the key properties of N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 3226373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).