2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide

About 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide

2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide (PubChem CID 59003260) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide.

Molecular Properties

Compound Name	2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide
PubChem CID	59003260
Molecular Formula	C27H30ClFN6O3S
Molecular Weight	573.09 g/mol
Exact Mass	572.18
IUPAC Name	2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide
SMILES	COc1ccc2ncc(F)c(CCN3CCCC(CN(Cc4ccc5c(n4)NC(=O)CS5)C(=O)CCl)C3)c2n1
InChI	InChI=1S/C27H30ClFN6O3S/c1-38-24-7-5-21-26(33-24)19(20(29)12-30-21)8-10-34-9-2-3-17(13-34)14-35(25(37)11-28)15-18-4-6-22-27(31-18)32-23(36)16-39-22/h4-7,12,17H,2-3,8-11,13-16H2,1H3,(H,31,32,36)
InChIKey	XOKDVPLAJHXBPH-UHFFFAOYSA-N
XLogP	3.74
TPSA	100.55 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide?

The IUPAC name of 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide (CID 59003260) is 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide.

What is the SMILES notation for 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide?

The canonical SMILES for 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide is COc1ccc2ncc(F)c(CCN3CCCC(CN(Cc4ccc5c(n4)NC(=O)CS5)C(=O)CCl)C3)c2n1.

What is the InChIKey of 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide?

The InChIKey is XOKDVPLAJHXBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c1-38-24-7-5-21-26(33-24)19(20(29)12-30-21)8-10-34-9-2-3-17(13-34)14-35(25(37)11-28)15-18-4-6-22-27(31-18)32-23(36)16-39-22/h4-7,12,17H,2-3,8-11,13-16H2,1H3,(H,31,32,36).

What are the key properties of 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide?

2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide has a molecular weight of 573.09 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-3-yl]methyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]acetamide is sourced from PubChem (CID 59003260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).