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

C17H20N4O2S2 — CID 55584302

IUPAC11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)no1
InChIInChI=1S/C17H20N4O2S2/c1-9(2)7-13-18-12(20-23-13)8-24-17-19-15-14(16(22)21(17)3)10-5-4-6-11(10)25-15/h9H,4-8H2,1-3H3
InChIKeyKKKMYOWVNADWCX-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.36
Rot. Bonds5

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

11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 55584302) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID55584302
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)no1
InChIInChI=1S/C17H20N4O2S2/c1-9(2)7-13-18-12(20-23-13)8-24-17-19-15-14(16(22)21(17)3)10-5-4-6-11(10)25-15/h9H,4-8H2,1-3H3
InChIKeyKKKMYOWVNADWCX-UHFFFAOYSA-N
XLogP3.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-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

10-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8601176
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43043916
11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46645290
10-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 30005859
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2491320
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-[(2S)-3-methylbutan-2-yl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739041
11-methyl-10-(2-piperidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3169057
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8570503

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 55584302) is 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-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-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)Cc1nc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)no1.
What is the InChIKey of 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is KKKMYOWVNADWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-9(2)7-13-18-12(20-23-13)8-24-17-19-15-14(16(22)21(17)3)10-5-4-6-11(10)25-15/h9H,4-8H2,1-3H3.
What are the key properties of 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 376.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 55584302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).