1-[[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]amino]butan-2-ol

C20H27N5O2S — CID 5166133

IUPAC1-[[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]amino]butan-2-ol
SMILESCCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C20H27N5O2S/c1-6-13(26)9-21-17-16-14-8-20(4,5)27-10-15(14)28-18(16)23-19(22-17)25-12(3)7-11(2)24-25/h7,13,26H,6,8-10H2,1-5H3,(H,21,22,23)
InChIKeyHUFWLNXZPDIUGV-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.53
Rot. Bonds5

About 1-[[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]amino]butan-2-ol

1-[[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]amino]butan-2-ol (PubChem CID 5166133) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[[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]amino]butan-2-ol.

Molecular Properties

Compound Name1-[[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]amino]butan-2-ol
PubChem CID5166133
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-[[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]amino]butan-2-ol
SMILESCCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C20H27N5O2S/c1-6-13(26)9-21-17-16-14-8-20(4,5)27-10-15(14)28-18(16)23-19(22-17)25-12(3)7-11(2)24-25/h7,13,26H,6,8-10H2,1-5H3,(H,21,22,23)
InChIKeyHUFWLNXZPDIUGV-UHFFFAOYSA-N
XLogP3.53
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[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]amino]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]amino]butan-2-ol?
The IUPAC name of 1-[[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]amino]butan-2-ol (CID 5166133) is 1-[[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]amino]butan-2-ol.
What is the SMILES notation for 1-[[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]amino]butan-2-ol?
The canonical SMILES for 1-[[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]amino]butan-2-ol is CCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3.
What is the InChIKey of 1-[[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]amino]butan-2-ol?
The InChIKey is HUFWLNXZPDIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-6-13(26)9-21-17-16-14-8-20(4,5)27-10-15(14)28-18(16)23-19(22-17)25-12(3)7-11(2)24-25/h7,13,26H,6,8-10H2,1-5H3,(H,21,22,23).
What are the key properties of 1-[[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]amino]butan-2-ol?
1-[[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]amino]butan-2-ol has a molecular weight of 401.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]amino]butan-2-ol is sourced from PubChem (CID 5166133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).