8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

C28H28F2N8O4S2 — CID 146467345

About 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (PubChem CID 146467345) has the molecular formula C28H28F2N8O4S2 and a molecular weight of 642.71 g/mol. Its IUPAC name is 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

Molecular Properties

• Compound Name: 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
• PubChem CID: 146467345
• Molecular Formula: C28H28F2N8O4S2
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.16
• IUPAC Name: 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
• SMILES: Nc1nc2c(sc(=O)n2CCN2CCN(c3cc(C(=O)N4CCS(=O)CC4)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12
• InChI: InChI=1S/C28H28F2N8O4S2/c29-18-15-19(30)21(14-17(18)26(39)36-9-12-44(41)13-10-36)35-6-3-34(4-7-35)5-8-37-25-24(43-28(37)40)22-16-20(23-2-1-11-42-23)33-38(22)27(31)32-25/h1-2,11,14-16H,3-10,12-13H2,(H2,31,32)
• InChIKey: VIPPLRXSJHLATI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The IUPAC name of 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (CID 146467345) is 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

What is the SMILES notation for 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The canonical SMILES for 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is Nc1nc2c(sc(=O)n2CCN2CCN(c3cc(C(=O)N4CCS(=O)CC4)c(F)cc3F)CC2)c2cc(-c3ccco3)nn12.

What is the InChIKey of 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

The InChIKey is VIPPLRXSJHLATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O4S2/c29-18-15-19(30)21(14-17(18)26(39)36-9-12-44(41)13-10-36)35-6-3-34(4-7-35)5-8-37-25-24(43-28(37)40)22-16-20(23-2-1-11-42-23)33-38(22)27(31)32-25/h1-2,11,14-16H,3-10,12-13H2,(H2,31,32).

What are the key properties of 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?

8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one has a molecular weight of 642.71 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is sourced from PubChem (CID 146467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).