12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C18H20N4OS2 — CID 2022215

IUPAC12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCc2ccccn2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H20N4OS2/c1-18(2)8-12-13(10-23-18)25-16-14(12)15(21-17(22-16)24-3)20-9-11-6-4-5-7-19-11/h4-7H,8-10H2,1-3H3,(H,20,21,22)
InChIKeyHORNJKWWAOBASK-UHFFFAOYSA-N
MW372.52 g/mol
LogP4.27
Rot. Bonds4

About 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2022215) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2022215
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCc2ccccn2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H20N4OS2/c1-18(2)8-12-13(10-23-18)25-16-14(12)15(21-17(22-16)24-3)20-9-11-6-4-5-7-19-11/h4-7H,8-10H2,1-3H3,(H,20,21,22)
InChIKeyHORNJKWWAOBASK-UHFFFAOYSA-N
XLogP4.27
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol
CID 2007212
N-benzyl-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4681336
3-[(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propan-1-ol
CID 3559968
N-(2-methoxyethyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 3804121
N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2008482
N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 4540037
5-butylsulfanyl-N-(3-methoxypropyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2031213
N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 4660725
(12R)-12-ethyl-12-methyl-3,5-bis(methylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 919073
(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol
CID 7707325
4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide
CID 41075492
(7R)-7-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40553175

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2022215) is 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CSc1nc(NCc2ccccn2)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is HORNJKWWAOBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-18(2)8-12-13(10-23-18)25-16-14(12)15(21-17(22-16)24-3)20-9-11-6-4-5-7-19-11/h4-7H,8-10H2,1-3H3,(H,20,21,22).
What are the key properties of 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 372.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-5-methylsulfanyl-N-(pyridin-2-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2022215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).