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'-diethylpropane-1,3-diamine

C23H34N6OS — CID 2006169

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'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C23H34N6OS/c1-7-28(8-2)11-9-10-24-20-19-17-13-23(5,6)30-14-18(17)31-21(19)26-22(25-20)29-16(4)12-15(3)27-29/h12H,7-11,13-14H2,1-6H3,(H,24,25,26)
InChIKeyKCGDIPHRRPJODH-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.49
Rot. Bonds8

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'-diethylpropane-1,3-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'-diethylpropane-1,3-diamine (PubChem CID 2006169) has the molecular formula C23H34N6OS and a molecular weight of 442.63 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'-diethylpropane-1,3-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'-diethylpropane-1,3-diamine
PubChem CID2006169
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
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'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C23H34N6OS/c1-7-28(8-2)11-9-10-24-20-19-17-13-23(5,6)30-14-18(17)31-21(19)26-22(25-20)29-16(4)12-15(3)27-29/h12H,7-11,13-14H2,1-6H3,(H,24,25,26)
InChIKeyKCGDIPHRRPJODH-UHFFFAOYSA-N
XLogP4.49
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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'-diethylpropane-1,3-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'-diethylpropane-1,3-diamine (CID 2006169) 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'-diethylpropane-1,3-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'-diethylpropane-1,3-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'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(-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'-diethylpropane-1,3-diamine?
The InChIKey is KCGDIPHRRPJODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-7-28(8-2)11-9-10-24-20-19-17-13-23(5,6)30-14-18(17)31-21(19)26-22(25-20)29-16(4)12-15(3)27-29/h12H,7-11,13-14H2,1-6H3,(H,24,25,26).
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'-diethylpropane-1,3-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'-diethylpropane-1,3-diamine has a molecular weight of 442.63 g/mol, XLogP of 4.49, 8 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 2006169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).