N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C20H20ClN3O5S — CID 55866395

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCOc1cc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H20ClN3O5S/c1-28-15-6-11(2-4-14(15)29-10-18(22)25)9-23-19(26)8-17-20(27)24-13-7-12(21)3-5-16(13)30-17/h2-7,17H,8-10H2,1H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyKISYIKJLFTYSKB-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.33
Rot. Bonds8

About N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55866395) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55866395
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESCOc1cc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H20ClN3O5S/c1-28-15-6-11(2-4-14(15)29-10-18(22)25)9-23-19(26)8-17-20(27)24-13-7-12(21)3-5-16(13)30-17/h2-7,17H,8-10H2,1H3,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyKISYIKJLFTYSKB-UHFFFAOYSA-N
XLogP2.33
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9242306
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 55540261
3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587360
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55434606
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
3-amino-N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]butanamide
CID 119734347

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55866395) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is COc1cc(CNC(=O)CC2Sc3ccc(Cl)cc3NC2=O)ccc1OCC(N)=O.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is KISYIKJLFTYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-28-15-6-11(2-4-14(15)29-10-18(22)25)9-23-19(26)8-17-20(27)24-13-7-12(21)3-5-16(13)30-17/h2-7,17H,8-10H2,1H3,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 449.92 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55866395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).