11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H26N4O2S2 — CID 55542935

IUPAC11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCCCn1c(SC(C)c2nc(C)no2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H26N4O2S2/c1-4-5-6-7-11-24-19(25)16-14-9-8-10-15(14)28-18(16)22-20(24)27-12(2)17-21-13(3)23-26-17/h12H,4-11H2,1-3H3
InChIKeyUXHVRTDWRFYMNJ-UHFFFAOYSA-N
MW418.59 g/mol
LogP5.07
Rot. Bonds8

About 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 55542935) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID55542935
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCCCn1c(SC(C)c2nc(C)no2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H26N4O2S2/c1-4-5-6-7-11-24-19(25)16-14-9-8-10-15(14)28-18(16)22-20(24)27-12(2)17-21-13(3)23-26-17/h12H,4-11H2,1-3H3
InChIKeyUXHVRTDWRFYMNJ-UHFFFAOYSA-N
XLogP5.07
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

11-[2-(3,4-dimethoxyphenyl)ethyl]-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 43047215
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
N,N-dimethyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 60601674
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
10-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24523950
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
(2S)-N-carbamoyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7817319
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
N-(3-acetylphenyl)-2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4847760
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
(2S)-N-(methylcarbamoyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7876906
2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 39532667

Frequently Asked Questions

What is the IUPAC name of 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 55542935) is 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCCCCCn1c(SC(C)c2nc(C)no2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is UXHVRTDWRFYMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-4-5-6-7-11-24-19(25)16-14-9-8-10-15(14)28-18(16)22-20(24)27-12(2)17-21-13(3)23-26-17/h12H,4-11H2,1-3H3.
What are the key properties of 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 418.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hexyl-10-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 55542935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).