N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane

C24H23ClN4O4S — CID 144621624

IUPACN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
SMILESCOC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3
InChIKeyCFFKJALZKKUOPX-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.25
Rot. Bonds4

About N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane

N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane (PubChem CID 144621624) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane.

Molecular Properties

Compound NameN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
PubChem CID144621624
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC NameN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
SMILESCOC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3
InChIKeyCFFKJALZKKUOPX-UHFFFAOYSA-N
XLogP4.25
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
(E)-2-chlorobut-2-ene;N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide;ethenamine
CID 144620958
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 144621930
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylbenzamide;formaldehyde;methanol;4-methylmorpholine
CID 143831215
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 90130452
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The IUPAC name of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane (CID 144621624) is N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane.
What is the SMILES notation for N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The canonical SMILES for N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane is COC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The InChIKey is CFFKJALZKKUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3.
What are the key properties of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane has a molecular weight of 498.99 g/mol, XLogP of 4.25, 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-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane is sourced from PubChem (CID 144621624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).