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

C13H14N4O2S2 — CID 35353678

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

N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 35353678) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
• PubChem CID: 35353678
• Molecular Formula: C13H14N4O2S2
• Molecular Weight: 322.42 g/mol
• Exact Mass: 322.06
• IUPAC Name: N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
• SMILES: CCCNC(=O)CNC(=O)c1cc2c(nc3sccn32)s1
• InChI: InChI=1S/C13H14N4O2S2/c1-2-3-14-10(18)7-15-11(19)9-6-8-12(21-9)16-13-17(8)4-5-20-13/h4-6H,2-3,7H2,1H3,(H,14,18)(H,15,19)
• InChIKey: JXNCMKZVFBZFMY-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.42
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(propylamino)ethyl]-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-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 35353678) is N-[2-oxo-2-(propylamino)ethyl]-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-[2-oxo-2-(propylamino)ethyl]-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-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CCCNC(=O)CNC(=O)c1cc2c(nc3sccn32)s1.

What is the InChIKey of N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

The InChIKey is JXNCMKZVFBZFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-2-3-14-10(18)7-15-11(19)9-6-8-12(21-9)16-13-17(8)4-5-20-13/h4-6H,2-3,7H2,1H3,(H,14,18)(H,15,19).

What are the key properties of N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?

N-[2-oxo-2-(propylamino)ethyl]-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 322.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-(propylamino)ethyl]-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 35353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).