N-cyclohexyl-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-amine

C22H29N5OS — CID 2019811

IUPACN-cyclohexyl-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-amine
SMILESCc1cc(C)n(-c2nc(NC3CCCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C22H29N5OS/c1-13-10-14(2)27(26-13)21-24-19(23-15-8-6-5-7-9-15)18-16-11-22(3,4)28-12-17(16)29-20(18)25-21/h10,15H,5-9,11-12H2,1-4H3,(H,23,24,25)
InChIKeyGDLHPTSLQXHADJ-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.09
Rot. Bonds3

About N-cyclohexyl-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-amine

N-cyclohexyl-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-amine (PubChem CID 2019811) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-cyclohexyl-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-amine.

Molecular Properties

Compound NameN-cyclohexyl-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-amine
PubChem CID2019811
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-cyclohexyl-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-amine
SMILESCc1cc(C)n(-c2nc(NC3CCCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIInChI=1S/C22H29N5OS/c1-13-10-14(2)27(26-13)21-24-19(23-15-8-6-5-7-9-15)18-16-11-22(3,4)28-12-17(16)29-20(18)25-21/h10,15H,5-9,11-12H2,1-4H3,(H,23,24,25)
InChIKeyGDLHPTSLQXHADJ-UHFFFAOYSA-N
XLogP5.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-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-amine?
The IUPAC name of N-cyclohexyl-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-amine (CID 2019811) is N-cyclohexyl-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-amine.
What is the SMILES notation for N-cyclohexyl-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-amine?
The canonical SMILES for N-cyclohexyl-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-amine is Cc1cc(C)n(-c2nc(NC3CCCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1.
What is the InChIKey of N-cyclohexyl-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-amine?
The InChIKey is GDLHPTSLQXHADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-13-10-14(2)27(26-13)21-24-19(23-15-8-6-5-7-9-15)18-16-11-22(3,4)28-12-17(16)29-20(18)25-21/h10,15H,5-9,11-12H2,1-4H3,(H,23,24,25).
What are the key properties of N-cyclohexyl-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-amine?
N-cyclohexyl-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-amine has a molecular weight of 411.58 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-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-amine is sourced from PubChem (CID 2019811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).