N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

C22H21N5O3S — CID 7155547

About N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (PubChem CID 7155547) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
• PubChem CID: 7155547
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1)c1cnccn1
• InChI: InChI=1S/C22H21N5O3S/c28-20(9-16-2-1-7-31-16)26-11-14-8-15(13-26)19-4-3-17(22(30)27(19)12-14)25-21(29)18-10-23-5-6-24-18/h1-7,10,14-15H,8-9,11-13H2,(H,25,29)/t14-,15+/m0/s1
• InChIKey: AORHECWULPCAMM-LSDHHAIUSA-N
• XLogP: 2.14
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (CID 7155547) is N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1)c1cnccn1.

What is the InChIKey of N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The InChIKey is AORHECWULPCAMM-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H21N5O3S/c28-20(9-16-2-1-7-31-16)26-11-14-8-15(13-26)19-4-3-17(22(30)27(19)12-14)25-21(29)18-10-23-5-6-24-18/h1-7,10,14-15H,8-9,11-13H2,(H,25,29)/t14-,15+/m0/s1.

What are the key properties of N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 7155547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).