N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide

C22H25N7O4S2 — CID 11562605

About N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide

N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide (PubChem CID 11562605) has the molecular formula C22H25N7O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide
• PubChem CID: 11562605
• Molecular Formula: C22H25N7O4S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide
• SMILES: COc1ccc2nccc(N3CCC(NCCNS(=O)(=O)c4ccc5c(n4)NC(=O)CS5)C3)c2n1
• InChI: InChI=1S/C22H25N7O4S2/c1-33-19-4-2-15-21(27-19)16(6-8-24-15)29-11-7-14(12-29)23-9-10-25-35(31,32)20-5-3-17-22(28-20)26-18(30)13-34-17/h2-6,8,14,23,25H,7,9-13H2,1H3,(H,26,28,30)
• InChIKey: SPSCGHBFCVLWFI-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide?

The IUPAC name of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide (CID 11562605) is N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide.

What is the SMILES notation for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide?

The canonical SMILES for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide is COc1ccc2nccc(N3CCC(NCCNS(=O)(=O)c4ccc5c(n4)NC(=O)CS5)C3)c2n1.

What is the InChIKey of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide?

The InChIKey is SPSCGHBFCVLWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S2/c1-33-19-4-2-15-21(27-19)16(6-8-24-15)29-11-7-14(12-29)23-9-10-25-35(31,32)20-5-3-17-22(28-20)26-18(30)13-34-17/h2-6,8,14,23,25H,7,9-13H2,1H3,(H,26,28,30).

What are the key properties of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide?

N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide has a molecular weight of 515.62 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-sulfonamide is sourced from PubChem (CID 11562605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).