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

C25H21ClN4O4S — CID 90129846

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12
InChIInChI=1S/C25H21ClN4O4S/c1-16-4-5-17(13-21(16)24-20-3-2-9-27-23(20)8-10-28-24)29-25(31)19-7-6-18(14-22(19)26)30-11-12-34-15-35(30,32)33/h2-10,13-14H,11-12,15H2,1H3,(H,29,31)
InChIKeyMFLMAPXRZARWKZ-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.63
Rot. Bonds4

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

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide (PubChem CID 90129846) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
PubChem CID90129846
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12
InChIInChI=1S/C25H21ClN4O4S/c1-16-4-5-17(13-21(16)24-20-3-2-9-27-23(20)8-10-28-24)29-25(31)19-7-6-18(14-22(19)26)30-11-12-34-15-35(30,32)33/h2-10,13-14H,11-12,15H2,1H3,(H,29,31)
InChIKeyMFLMAPXRZARWKZ-UHFFFAOYSA-N
XLogP4.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide (CID 90129846) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12.
What is the InChIKey of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The InChIKey is MFLMAPXRZARWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-4-5-17(13-21(16)24-20-3-2-9-27-23(20)8-10-28-24)29-25(31)19-7-6-18(14-22(19)26)30-11-12-34-15-35(30,32)33/h2-10,13-14H,11-12,15H2,1H3,(H,29,31).
What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide has a molecular weight of 508.99 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide is sourced from PubChem (CID 90129846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).