N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C13H13N3O2S2 — CID 83190261

IUPACN-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NOC1CCCC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H13N3O2S2/c17-11(15-18-8-3-1-2-4-8)10-7-9-12(20-10)14-13-16(9)5-6-19-13/h5-8H,1-4H2,(H,15,17)
InChIKeyXTURYFGUPMHBPX-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.21
Rot. Bonds3

About N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 83190261) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID83190261
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(NOC1CCCC1)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H13N3O2S2/c17-11(15-18-8-3-1-2-4-8)10-7-9-12(20-10)14-13-16(9)5-6-19-13/h5-8H,1-4H2,(H,15,17)
InChIKeyXTURYFGUPMHBPX-UHFFFAOYSA-N
XLogP3.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 83190261) is N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(NOC1CCCC1)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is XTURYFGUPMHBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-11(15-18-8-3-1-2-4-8)10-7-9-12(20-10)14-13-16(9)5-6-19-13/h5-8H,1-4H2,(H,15,17).
What are the key properties of N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 83190261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).