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'-diethylethane-1,2-diamine

C22H32N6OS — CID 2016265

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'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H32N6OS/c1-7-27(8-2)10-9-23-19-18-16-12-22(5,6)29-13-17(16)30-20(18)25-21(24-19)28-15(4)11-14(3)26-28/h11H,7-10,12-13H2,1-6H3,(H,23,24,25)
InChIKeyBQWFNWVMSBKVRK-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.10
Rot. Bonds7

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'-diethylethane-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'-diethylethane-1,2-diamine (PubChem CID 2016265) has the molecular formula C22H32N6OS and a molecular weight of 428.61 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'-diethylethane-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'-diethylethane-1,2-diamine
PubChem CID2016265
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
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'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H32N6OS/c1-7-27(8-2)10-9-23-19-18-16-12-22(5,6)29-13-17(16)30-20(18)25-21(24-19)28-15(4)11-14(3)26-28/h11H,7-10,12-13H2,1-6H3,(H,23,24,25)
InChIKeyBQWFNWVMSBKVRK-UHFFFAOYSA-N
XLogP4.10
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.10
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'-diethylethane-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'-diethylethane-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'-diethylethane-1,2-diamine (CID 2016265) 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'-diethylethane-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'-diethylethane-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'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3.
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'-diethylethane-1,2-diamine?
The InChIKey is BQWFNWVMSBKVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-7-27(8-2)10-9-23-19-18-16-12-22(5,6)29-13-17(16)30-20(18)25-21(24-19)28-15(4)11-14(3)26-28/h11H,7-10,12-13H2,1-6H3,(H,23,24,25).
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'-diethylethane-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'-diethylethane-1,2-diamine has a molecular weight of 428.61 g/mol, XLogP of 4.10, 7 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'-diethylethane-1,2-diamine is sourced from PubChem (CID 2016265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).