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

C20H28N6OS — CID 5238171

IUPACN-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C20H28N6OS/c1-12-9-13(2)26(24-12)19-22-17(21-7-8-25(5)6)16-14-10-20(3,4)27-11-15(14)28-18(16)23-19/h9H,7-8,10-11H2,1-6H3,(H,21,22,23)
InChIKeyQELWKQFMKISWQR-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.32
Rot. Bonds5

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

N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 5238171) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID5238171
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC NameN-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C20H28N6OS/c1-12-9-13(2)26(24-12)19-22-17(21-7-8-25(5)6)16-14-10-20(3,4)27-11-15(14)28-18(16)23-19/h9H,7-8,10-11H2,1-6H3,(H,21,22,23)
InChIKeyQELWKQFMKISWQR-UHFFFAOYSA-N
XLogP3.32
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 5238171) is N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine is Cc1cc(C)n(-c2nc(NCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1.
What is the InChIKey of N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QELWKQFMKISWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-12-9-13(2)26(24-12)19-22-17(21-7-8-25(5)6)16-14-10-20(3,4)27-11-15(14)28-18(16)23-19/h9H,7-8,10-11H2,1-6H3,(H,21,22,23).
What are the key properties of N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 400.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 5238171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).