2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide

C22H24ClN3O2S — CID 42927226

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C22H24ClN3O2S/c1-25(14-15-6-2-3-7-18(15)26-10-4-5-11-26)21(27)13-20-22(28)24-17-12-16(23)8-9-19(17)29-20/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3,(H,24,28)
InChIKeyGNMVROLVQPGCCE-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.40
Rot. Bonds5

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

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 42927226) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID42927226
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C22H24ClN3O2S/c1-25(14-15-6-2-3-7-18(15)26-10-4-5-11-26)21(27)13-20-22(28)24-17-12-16(23)8-9-19(17)29-20/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3,(H,24,28)
InChIKeyGNMVROLVQPGCCE-UHFFFAOYSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 40954509
N-methyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 17408824
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27774120
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 55957891
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 17455331
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 8008349
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56523313
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9182914
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 24565890
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 16613188
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 42943286
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-cyanocyclobutyl)-N-methylacetamide
CID 71936741

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 42927226) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is CN(Cc1ccccc1N1CCCC1)C(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is GNMVROLVQPGCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-25(14-15-6-2-3-7-18(15)26-10-4-5-11-26)21(27)13-20-22(28)24-17-12-16(23)8-9-19(17)29-20/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3,(H,24,28).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 429.97 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 42927226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).