10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione

C24H27N7O3S — CID 42647282

IUPAC10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)cnc6ccc(=O)n4c65)CC3)nc2N1
InChIInChI=1S/C24H27N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,12,15,17,25H,5-11,13-14H2,(H,27,28,32)
InChIKeyVNMZRYBRXKLZIN-UHFFFAOYSA-N
MW493.59 g/mol
LogP1.20
Rot. Bonds5

About 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione

10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione (PubChem CID 42647282) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione.

Molecular Properties

Compound Name10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione
PubChem CID42647282
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)cnc6ccc(=O)n4c65)CC3)nc2N1
InChIInChI=1S/C24H27N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,12,15,17,25H,5-11,13-14H2,(H,27,28,32)
InChIKeyVNMZRYBRXKLZIN-UHFFFAOYSA-N
XLogP1.20
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione?
The IUPAC name of 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione (CID 42647282) is 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione.
What is the SMILES notation for 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione?
The canonical SMILES for 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione is O=C1CSc2ccc(CNC3CCN(CC4CCn5c(=O)cnc6ccc(=O)n4c65)CC3)nc2N1.
What is the InChIKey of 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione?
The InChIKey is VNMZRYBRXKLZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,12,15,17,25H,5-11,13-14H2,(H,27,28,32).
What are the key properties of 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione?
10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione has a molecular weight of 493.59 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[4-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione is sourced from PubChem (CID 42647282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).