8-amino-5-[2-[4-[2-fluoro-4-(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

C28H29FN8O4S2 — CID 146467361

IUPAC8-amino-5-[2-[4-[2-fluoro-4-(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
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)N4CCS(=O)CC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H29FN8O4S2/c29-19-16-18(26(38)35-11-14-43(40)15-12-35)3-4-21(19)34-8-5-33(6-9-34)7-10-36-25-24(42-28(36)39)22-17-20(23-2-1-13-41-23)32-37(22)27(30)31-25/h1-4,13,16-17H,5-12,14-15H2,(H2,30,31)
InChIKeyYGFHCAOWNGEJOT-UHFFFAOYSA-N
MW624.72 g/mol
LogP2.11
Rot. Bonds6

About 8-amino-5-[2-[4-[2-fluoro-4-(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-fluoro-4-(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 146467361) has the molecular formula C28H29FN8O4S2 and a molecular weight of 624.72 g/mol. Its IUPAC name is 8-amino-5-[2-[4-[2-fluoro-4-(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 Name8-amino-5-[2-[4-[2-fluoro-4-(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 CID146467361
Molecular FormulaC28H29FN8O4S2
Molecular Weight624.72 g/mol
Exact Mass624.17
IUPAC Name8-amino-5-[2-[4-[2-fluoro-4-(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
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(C(=O)N4CCS(=O)CC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C28H29FN8O4S2/c29-19-16-18(26(38)35-11-14-43(40)15-12-35)3-4-21(19)34-8-5-33(6-9-34)7-10-36-25-24(42-28(36)39)22-17-20(23-2-1-13-41-23)32-37(22)27(30)31-25/h1-4,13,16-17H,5-12,14-15H2,(H2,30,31)
InChIKeyYGFHCAOWNGEJOT-UHFFFAOYSA-N
XLogP2.11
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 8-amino-5-[2-[4-[2-fluoro-4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-(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-fluoro-4-(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 146467361) is 8-amino-5-[2-[4-[2-fluoro-4-(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-fluoro-4-(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-fluoro-4-(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(c3ccc(C(=O)N4CCS(=O)CC4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 8-amino-5-[2-[4-[2-fluoro-4-(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 YGFHCAOWNGEJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O4S2/c29-19-16-18(26(38)35-11-14-43(40)15-12-35)3-4-21(19)34-8-5-33(6-9-34)7-10-36-25-24(42-28(36)39)22-17-20(23-2-1-13-41-23)32-37(22)27(30)31-25/h1-4,13,16-17H,5-12,14-15H2,(H2,30,31).
What are the key properties of 8-amino-5-[2-[4-[2-fluoro-4-(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-fluoro-4-(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 624.72 g/mol, XLogP of 2.11, 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-fluoro-4-(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 146467361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).