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'-dimethylpropane-1,3-diamine

C21H30N6OS — CID 3758753

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'-dimethylpropane-1,3-diamine
SMILESCc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C21H30N6OS/c1-13-10-14(2)27(25-13)20-23-18(22-8-7-9-26(5)6)17-15-11-21(3,4)28-12-16(15)29-19(17)24-20/h10H,7-9,11-12H2,1-6H3,(H,22,23,24)
InChIKeyLQWSDUFXIJMBAJ-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.71
Rot. Bonds6

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'-dimethylpropane-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'-dimethylpropane-1,3-diamine (PubChem CID 3758753) has the molecular formula C21H30N6OS and a molecular weight of 414.58 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'-dimethylpropane-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'-dimethylpropane-1,3-diamine
PubChem CID3758753
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
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'-dimethylpropane-1,3-diamine
SMILESCc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C21H30N6OS/c1-13-10-14(2)27(25-13)20-23-18(22-8-7-9-26(5)6)17-15-11-21(3,4)28-12-16(15)29-19(17)24-20/h10H,7-9,11-12H2,1-6H3,(H,22,23,24)
InChIKeyLQWSDUFXIJMBAJ-UHFFFAOYSA-N
XLogP3.71
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.71
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'-dimethylpropane-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'-dimethylpropane-1,3-diamine (CID 3758753) 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'-dimethylpropane-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'-dimethylpropane-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'-dimethylpropane-1,3-diamine is Cc1cc(C)n(-c2nc(NCCCN(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'-dimethylpropane-1,3-diamine?
The InChIKey is LQWSDUFXIJMBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-13-10-14(2)27(25-13)20-23-18(22-8-7-9-26(5)6)17-15-11-21(3,4)28-12-16(15)29-19(17)24-20/h10H,7-9,11-12H2,1-6H3,(H,22,23,24).
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'-dimethylpropane-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'-dimethylpropane-1,3-diamine has a molecular weight of 414.58 g/mol, XLogP of 3.71, 6 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3758753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).