12-[[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-3,6-diene-2,8-dione

C24H29N7O3S — CID 134131100

IUPAC12-[[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-3,6-diene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)C=CC6N=CC(=O)N4C65)CC3)nc2N1
InChIInChI=1S/C24H29N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-21(33)4-2-18-24(30)31(17)22(34)12-26-18/h1-4,12,15,17-18,24-25H,5-11,13-14H2,(H,27,28,32)
InChIKeyVFNOPFALWKILSZ-UHFFFAOYSA-N
MW495.61 g/mol
LogP0.46
Rot. Bonds5

About 12-[[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-3,6-diene-2,8-dione

12-[[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-3,6-diene-2,8-dione (PubChem CID 134131100) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 12-[[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-3,6-diene-2,8-dione.

Molecular Properties

Compound Name12-[[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-3,6-diene-2,8-dione
PubChem CID134131100
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name12-[[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-3,6-diene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)C=CC6N=CC(=O)N4C65)CC3)nc2N1
InChIInChI=1S/C24H29N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-21(33)4-2-18-24(30)31(17)22(34)12-26-18/h1-4,12,15,17-18,24-25H,5-11,13-14H2,(H,27,28,32)
InChIKeyVFNOPFALWKILSZ-UHFFFAOYSA-N
XLogP0.46
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-[[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-3,6-diene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[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-3,6-diene-2,8-dione?
The IUPAC name of 12-[[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-3,6-diene-2,8-dione (CID 134131100) is 12-[[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-3,6-diene-2,8-dione.
What is the SMILES notation for 12-[[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-3,6-diene-2,8-dione?
The canonical SMILES for 12-[[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-3,6-diene-2,8-dione is O=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)C=CC6N=CC(=O)N4C65)CC3)nc2N1.
What is the InChIKey of 12-[[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-3,6-diene-2,8-dione?
The InChIKey is VFNOPFALWKILSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c32-20-14-35-19-3-1-16(27-23(19)28-20)11-25-15-5-8-29(9-6-15)13-17-7-10-30-21(33)4-2-18-24(30)31(17)22(34)12-26-18/h1-4,12,15,17-18,24-25H,5-11,13-14H2,(H,27,28,32).
What are the key properties of 12-[[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-3,6-diene-2,8-dione?
12-[[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-3,6-diene-2,8-dione has a molecular weight of 495.61 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[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-3,6-diene-2,8-dione is sourced from PubChem (CID 134131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).