N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

C24H18ClFN4O4S — CID 90117836

IUPACN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F
InChIInChI=1S/C24H18ClFN4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31)
InChIKeyOWHZNQAEKSWKKI-UHFFFAOYSA-N
MW512.95 g/mol
LogP4.47
Rot. Bonds4

About N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (PubChem CID 90117836) has the molecular formula C24H18ClFN4O4S and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
PubChem CID90117836
Molecular FormulaC24H18ClFN4O4S
Molecular Weight512.95 g/mol
Exact Mass512.07
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F
InChIInChI=1S/C24H18ClFN4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31)
InChIKeyOWHZNQAEKSWKKI-UHFFFAOYSA-N
XLogP4.47
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (CID 90117836) is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F.
What is the InChIKey of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The InChIKey is OWHZNQAEKSWKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31).
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide has a molecular weight of 512.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 90117836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).