2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one

C23H21ClN4O3S — CID 162505032

IUPAC2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one
SMILESCOc1c(Nc2cc(Cl)nc3cc[nH]c(=O)c23)cccc1-c1cnc(C2CCOCC2)s1
InChIInChI=1S/C23H21ClN4O3S/c1-30-21-14(18-12-26-23(32-18)13-6-9-31-10-7-13)3-2-4-16(21)27-17-11-19(24)28-15-5-8-25-22(29)20(15)17/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVPXFQBCGLHQND-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.35
Rot. Bonds5

About 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one

2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one (PubChem CID 162505032) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one
PubChem CID162505032
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one
SMILESCOc1c(Nc2cc(Cl)nc3cc[nH]c(=O)c23)cccc1-c1cnc(C2CCOCC2)s1
InChIInChI=1S/C23H21ClN4O3S/c1-30-21-14(18-12-26-23(32-18)13-6-9-31-10-7-13)3-2-4-16(21)27-17-11-19(24)28-15-5-8-25-22(29)20(15)17/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,29)(H,27,28)
InChIKeyWVPXFQBCGLHQND-UHFFFAOYSA-N
XLogP5.35
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one (CID 162505032) is 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one is COc1c(Nc2cc(Cl)nc3cc[nH]c(=O)c23)cccc1-c1cnc(C2CCOCC2)s1.
What is the InChIKey of 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one?
The InChIKey is WVPXFQBCGLHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-30-21-14(18-12-26-23(32-18)13-6-9-31-10-7-13)3-2-4-16(21)27-17-11-19(24)28-15-5-8-25-22(29)20(15)17/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one?
2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one has a molecular weight of 468.97 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methoxy-3-[2-(oxan-4-yl)-1,3-thiazol-5-yl]anilino]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 162505032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).