[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone

C21H27N5O4S — CID 124810427

About [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone

[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone (PubChem CID 124810427) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone
• PubChem CID: 124810427
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone
• SMILES: CN(C)CCN1[C@@H]2CCN(C(=O)c3cnccn3)CC[C@H]2Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C21H27N5O4S/c1-24(2)13-14-26-17-7-11-25(21(27)16-15-22-9-10-23-16)12-8-18(17)30-19-5-3-4-6-20(19)31(26,28)29/h3-6,9-10,15,17-18H,7-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VJZJXNVFGTXRFL-QZTJIDSGSA-N
• XLogP: 1.09
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone?

The IUPAC name of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone (CID 124810427) is [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone.

What is the SMILES notation for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone?

The canonical SMILES for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone is CN(C)CCN1[C@@H]2CCN(C(=O)c3cnccn3)CC[C@H]2Oc2ccccc2S1(=O)=O.

What is the InChIKey of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone?

The InChIKey is VJZJXNVFGTXRFL-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-24(2)13-14-26-17-7-11-25(21(27)16-15-22-9-10-23-16)12-8-18(17)30-19-5-3-4-6-20(19)31(26,28)29/h3-6,9-10,15,17-18H,7-8,11-14H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone?

[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone has a molecular weight of 445.55 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 124810427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).