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-5(13),6-diene-2,8-dione

C24H29N7O3S — CID 66839874

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-5(13),6-diene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)CNc6ccc(=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)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,15,17,25-26H,5-14H2,(H,27,28,32)
InChIKeyBSWBLKFSAUKOHM-UHFFFAOYSA-N
MW495.61 g/mol
LogP1.25
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-5(13),6-diene-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-5(13),6-diene-2,8-dione (PubChem CID 66839874) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 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-5(13),6-diene-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-5(13),6-diene-2,8-dione
PubChem CID66839874
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
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-5(13),6-diene-2,8-dione
SMILESO=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)CNc6ccc(=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)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,15,17,25-26H,5-14H2,(H,27,28,32)
InChIKeyBSWBLKFSAUKOHM-UHFFFAOYSA-N
XLogP1.25
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-5(13),6-diene-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-5(13),6-diene-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-5(13),6-diene-2,8-dione (CID 66839874) 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-5(13),6-diene-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-5(13),6-diene-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-5(13),6-diene-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-5(13),6-diene-2,8-dione?
The InChIKey is BSWBLKFSAUKOHM-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)13-17-7-10-30-22(34)12-26-18-2-4-21(33)31(17)24(18)30/h1-4,15,17,25-26H,5-14H2,(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-5(13),6-diene-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-5(13),6-diene-2,8-dione has a molecular weight of 495.61 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-5(13),6-diene-2,8-dione is sourced from PubChem (CID 66839874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).