N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide

C26H33N5O2S — CID 16526466

IUPACN-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
SMILESCC1CCCC(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)C1C
InChIInChI=1S/C26H33N5O2S/c1-17-10-9-13-20(18(17)2)27-22(32)16-34-26-28-24-23(21-14-7-4-8-15-30(21)26)25(33)31(29-24)19-11-5-3-6-12-19/h3,5-6,11-12,17-18,20H,4,7-10,13-16H2,1-2H3,(H,27,32)
InChIKeyHAPUPNXJASCBGR-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.29
Rot. Bonds5

About N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide

N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide (PubChem CID 16526466) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
PubChem CID16526466
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
SMILESCC1CCCC(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)C1C
InChIInChI=1S/C26H33N5O2S/c1-17-10-9-13-20(18(17)2)27-22(32)16-34-26-28-24-23(21-14-7-4-8-15-30(21)26)25(33)31(29-24)19-11-5-3-6-12-19/h3,5-6,11-12,17-18,20H,4,7-10,13-16H2,1-2H3,(H,27,32)
InChIKeyHAPUPNXJASCBGR-UHFFFAOYSA-N
XLogP4.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2696365
N-(cyclohexylmethyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526465
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 2659166
N-(3,5-dimethylphenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526457
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 98750774
8-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46668905
8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 4856687
8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 60558999
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633182
8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 47772997
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
CID 5036624
ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate
CID 60600591

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide (CID 16526466) is N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide is CC1CCCC(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The InChIKey is HAPUPNXJASCBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-17-10-9-13-20(18(17)2)27-22(32)16-34-26-28-24-23(21-14-7-4-8-15-30(21)26)25(33)31(29-24)19-11-5-3-6-12-19/h3,5-6,11-12,17-18,20H,4,7-10,13-16H2,1-2H3,(H,27,32).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 16526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).