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

C21H26N6O2S — CID 1429293

IUPACN-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
SMILESO=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)NC1CC1
InChIInChI=1S/C21H26N6O2S/c28-18(22-14-6-2-1-3-7-14)12-26-16-8-4-5-9-17(16)27-20(26)24-25-21(27)30-13-19(29)23-15-10-11-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,22,28)(H,23,29)
InChIKeyHMKAOWNKRNXDGP-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.50
Rot. Bonds7

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

N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide (PubChem CID 1429293) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
PubChem CID1429293
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
SMILESO=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)NC1CC1
InChIInChI=1S/C21H26N6O2S/c28-18(22-14-6-2-1-3-7-14)12-26-16-8-4-5-9-17(16)27-20(26)24-25-21(27)30-13-19(29)23-15-10-11-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,22,28)(H,23,29)
InChIKeyHMKAOWNKRNXDGP-UHFFFAOYSA-N
XLogP2.50
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-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-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-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
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
2-[2-(2-amino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-cyclohexylacetamide
CID 3224652

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide (CID 1429293) is N-cyclohexyl-2-[1-[2-(cyclopropylamino)-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-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide is O=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)NC1CC1.
What is the InChIKey of N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
The InChIKey is HMKAOWNKRNXDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c28-18(22-14-6-2-1-3-7-14)12-26-16-8-4-5-9-17(16)27-20(26)24-25-21(27)30-13-19(29)23-15-10-11-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,22,28)(H,23,29).
What are the key properties of N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide?
N-cyclohexyl-2-[1-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide has a molecular weight of 426.55 g/mol, XLogP of 2.50, 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-(cyclopropylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide is sourced from PubChem (CID 1429293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).