N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

C24H19ClN4O4S — CID 90129960

IUPACN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C24H19ClN4O4S/c25-22-6-3-18(13-20(22)23-21-14-26-9-7-16(21)8-10-27-23)28-24(30)17-1-4-19(5-2-17)29-11-12-33-15-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,28,30)
InChIKeyJWYKKOMACZGCTF-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.33
Rot. Bonds4

About N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90129960) has the molecular formula C24H19ClN4O4S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90129960
Molecular FormulaC24H19ClN4O4S
Molecular Weight494.96 g/mol
Exact Mass494.08
IUPAC NameN-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C24H19ClN4O4S/c25-22-6-3-18(13-20(22)23-21-14-26-9-7-16(21)8-10-27-23)28-24(30)17-1-4-19(5-2-17)29-11-12-33-15-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,28,30)
InChIKeyJWYKKOMACZGCTF-UHFFFAOYSA-N
XLogP4.33
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.33
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-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (CID 90129960) is N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccncc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is JWYKKOMACZGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4S/c25-22-6-3-18(13-20(22)23-21-14-26-9-7-16(21)8-10-27-23)28-24(30)17-1-4-19(5-2-17)29-11-12-33-15-34(29,31)32/h1-10,13-14H,11-12,15H2,(H,28,30).
What are the key properties of N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 494.96 g/mol, XLogP of 4.33, 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-(2,7-naphthyridin-1-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90129960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).