2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine

C20H27N5OS2 — CID 3778366

IUPAC2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C20H27N5OS2/c1-12-9-13(2)25(23-12)19-21-17(27-8-7-24(5)6)16-14-10-20(3,4)26-11-15(14)28-18(16)22-19/h9H,7-8,10-11H2,1-6H3
InChIKeyRWEAXGZDJDTGQE-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.00
Rot. Bonds5

About 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine

2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 3778366) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine
PubChem CID3778366
Molecular FormulaC20H27N5OS2
Molecular Weight417.60 g/mol
Exact Mass417.17
IUPAC Name2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C20H27N5OS2/c1-12-9-13(2)25(23-12)19-21-17(27-8-7-24(5)6)16-14-10-20(3,4)26-11-15(14)28-18(16)22-19/h9H,7-8,10-11H2,1-6H3
InChIKeyRWEAXGZDJDTGQE-UHFFFAOYSA-N
XLogP4.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine (CID 3778366) is 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine is Cc1cc(C)n(-c2nc(SCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1.
What is the InChIKey of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine?
The InChIKey is RWEAXGZDJDTGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-12-9-13(2)25(23-12)19-21-17(27-8-7-24(5)6)16-14-10-20(3,4)26-11-15(14)28-18(16)22-19/h9H,7-8,10-11H2,1-6H3.
What are the key properties of 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine?
2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 417.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 3778366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).