7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C24H26FN5O2S2 — CID 25073700

IUPAC7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)sc6ccc(F)c4c65)CC3)nc2N1
InChIInChI=1S/C24H26FN5O2S2/c25-17-2-4-18-22-21(17)14(5-10-30(22)24(32)34-18)12-29-8-6-15(7-9-29)26-11-16-1-3-19-23(27-16)28-20(31)13-33-19/h1-4,14-15,26H,5-13H2,(H,27,28,31)
InChIKeyTUQSXEONEJACRX-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.38
Rot. Bonds5

About 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 25073700) has the molecular formula C24H26FN5O2S2 and a molecular weight of 499.64 g/mol. Its IUPAC name is 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID25073700
Molecular FormulaC24H26FN5O2S2
Molecular Weight499.64 g/mol
Exact Mass499.15
IUPAC Name7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)sc6ccc(F)c4c65)CC3)nc2N1
InChIInChI=1S/C24H26FN5O2S2/c25-17-2-4-18-22-21(17)14(5-10-30(22)24(32)34-18)12-29-8-6-15(7-9-29)26-11-16-1-3-19-23(27-16)28-20(31)13-33-19/h1-4,14-15,26H,5-13H2,(H,27,28,31)
InChIKeyTUQSXEONEJACRX-UHFFFAOYSA-N
XLogP3.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one with MolForge

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Related Compounds

6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
6-[[[1-[(5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24856532
6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 10348121
6-[[[1-[[(3R)-11-hydroxy-5-oxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 139502683
6-[[[1-[2-(3-ethylquinolin-5-yl)propyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 71198205
7-fluoro-6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 24873206
6-[[[(3S,4S)-1-[2-(6,8-difluoroquinolin-4-yl)ethyl]-3-fluoropiperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568039
N-isoquinolin-5-yl-4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]cyclohexane-1-carboxamide
CID 10026643
3-[[[(3R,4S)-1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]-3-hydroxypiperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
CID 24890946
6-[[[4-[(E)-N-methoxy-C-(4-methoxy-1,3-benzothiazol-2-yl)carbonimidoyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11998928
2-[[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 139502688
6-(hydroxymethyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11608093

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 25073700) is 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is O=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)sc6ccc(F)c4c65)CC3)nc2N1.
What is the InChIKey of 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is TUQSXEONEJACRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S2/c25-17-2-4-18-22-21(17)14(5-10-30(22)24(32)34-18)12-29-8-6-15(7-9-29)26-11-16-1-3-19-23(27-16)28-20(31)13-33-19/h1-4,14-15,26H,5-13H2,(H,27,28,31).
What are the key properties of 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 499.64 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-9-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 25073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).