2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

C20H25ClN2O2S — CID 55523380

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)CC1Sc3ccc(Cl)cc3NC1=O)C2
InChIInChI=1S/C20H25ClN2O2S/c1-19(2)11-6-7-20(19,3)16(8-11)23-17(24)10-15-18(25)22-13-9-12(21)4-5-14(13)26-15/h4-5,9,11,15-16H,6-8,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQDZIZUBJZAWWEE-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.47
Rot. Bonds3

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 55523380) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID55523380
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)CC1Sc3ccc(Cl)cc3NC1=O)C2
InChIInChI=1S/C20H25ClN2O2S/c1-19(2)11-6-7-20(19,3)16(8-11)23-17(24)10-15-18(25)22-13-9-12(21)4-5-14(13)26-15/h4-5,9,11,15-16H,6-8,10H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyQDZIZUBJZAWWEE-UHFFFAOYSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
N-[1-(aminomethyl)cyclopentyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119565386
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705341
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 42906780
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460553
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (CID 55523380) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is CC1(C)C2CCC1(C)C(NC(=O)CC1Sc3ccc(Cl)cc3NC1=O)C2.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is QDZIZUBJZAWWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-19(2)11-6-7-20(19,3)16(8-11)23-17(24)10-15-18(25)22-13-9-12(21)4-5-14(13)26-15/h4-5,9,11,15-16H,6-8,10H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 392.95 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 55523380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).