N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

C18H23N7O2S — CID 50845136

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCN(C)c1nc2ncn3c(=O)n(CC(=O)NCCC4=CCCCC4)nc3c2s1
InChIInChI=1S/C18H23N7O2S/c1-23(2)17-21-15-14(28-17)16-22-25(18(27)24(16)11-20-15)10-13(26)19-9-8-12-6-4-3-5-7-12/h6,11H,3-5,7-10H2,1-2H3,(H,19,26)
InChIKeyBQHJJOLPMAMAKP-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.57
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (PubChem CID 50845136) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
PubChem CID50845136
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCN(C)c1nc2ncn3c(=O)n(CC(=O)NCCC4=CCCCC4)nc3c2s1
InChIInChI=1S/C18H23N7O2S/c1-23(2)17-21-15-14(28-17)16-22-25(18(27)24(16)11-20-15)10-13(26)19-9-8-12-6-4-3-5-7-12/h6,11H,3-5,7-10H2,1-2H3,(H,19,26)
InChIKeyBQHJJOLPMAMAKP-UHFFFAOYSA-N
XLogP1.57
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845022
N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 53331425
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 75526882
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926892
N-[2-(cyclohexen-1-yl)ethyl]-2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53142476
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182035
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20893850
(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92896879
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22334914
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-7-oxopyrrolo[2,3-c]pyridin-6-yl)acetamide
CID 53164177
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841528

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (CID 50845136) is N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is CN(C)c1nc2ncn3c(=O)n(CC(=O)NCCC4=CCCCC4)nc3c2s1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The InChIKey is BQHJJOLPMAMAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-23(2)17-21-15-14(28-17)16-22-25(18(27)24(16)11-20-15)10-13(26)19-9-8-12-6-4-3-5-7-12/h6,11H,3-5,7-10H2,1-2H3,(H,19,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide has a molecular weight of 401.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is sourced from PubChem (CID 50845136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).