N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide

C20H17FN4O4S — CID 118249051

IUPACN-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cncc(N3CCOc4cc(F)ccc4S3(=O)=O)c2)ccn1
InChIInChI=1S/C20H17FN4O4S/c1-13(26)24-20-9-14(4-5-23-20)15-8-17(12-22-11-15)25-6-7-29-18-10-16(21)2-3-19(18)30(25,27)28/h2-5,8-12H,6-7H2,1H3,(H,23,24,26)
InChIKeyWMCCWHWGHMIDFA-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.83
Rot. Bonds3

About N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide

N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 118249051) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID118249051
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cncc(N3CCOc4cc(F)ccc4S3(=O)=O)c2)ccn1
InChIInChI=1S/C20H17FN4O4S/c1-13(26)24-20-9-14(4-5-23-20)15-8-17(12-22-11-15)25-6-7-29-18-10-16(21)2-3-19(18)30(25,27)28/h2-5,8-12H,6-7H2,1H3,(H,23,24,26)
InChIKeyWMCCWHWGHMIDFA-UHFFFAOYSA-N
XLogP2.83
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

4-(2,6-Difluoro-4-methoxybenzyl)-2-[6-methoxy-5-(methylamino)pyridin-3-yl]-2H-pyrido[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 72720982
2-(4-Isopropyl-phenoxy)-N-[4-(pyridin-2-ylsulfamoyl)-phenyl]-acetamide
CID 1078192
N-[4-(Pyridin-2-ylsulfamoyl)-phenyl]-2-o-tolyloxy-acetamide
CID 3151770
1-(3-Benzyloxy-2-pyridyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 11567780
1-(3-Benzyloxy-2-pyridyl)-3-(4-sulfamoylphenyl)urea
CID 11632684
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxy-2-pyridinyl)acetamide
CID 127052537
US10370333, Example XIII-7
CID 89768657
1-[2-Ethoxy-5-(2,2,2-trifluoroethylsulfamoyl)pyridin-3-yl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 90145446
N-[4-[5-[(2,5-difluorophenyl)sulfamoyl]-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
CID 118249122
N-[4-[6-methoxy-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyridin-3-yl]pyridin-2-yl]acetamide
CID 118249429
N-[4-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293509
N-[4-[5-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118293510

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 118249051) is N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cncc(N3CCOc4cc(F)ccc4S3(=O)=O)c2)ccn1.
What is the InChIKey of N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is WMCCWHWGHMIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-13(26)24-20-9-14(4-5-23-20)15-8-17(12-22-11-15)25-6-7-29-18-10-16(21)2-3-19(18)30(25,27)28/h2-5,8-12H,6-7H2,1H3,(H,23,24,26).
What are the key properties of N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide?
N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 428.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118249051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).