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

C22H25N3O2S — CID 40954509

IUPACN-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C22H25N3O2S/c1-24(15-16-8-2-4-10-18(16)25-12-6-7-13-25)21(26)14-20-22(27)23-17-9-3-5-11-19(17)28-20/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyBTNFMBPZEHKKTP-FQEVSTJZSA-N
MW395.53 g/mol
LogP3.75
Rot. Bonds5

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

N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (PubChem CID 40954509) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
PubChem CID40954509
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C22H25N3O2S/c1-24(15-16-8-2-4-10-18(16)25-12-6-7-13-25)21(26)14-20-22(27)23-17-9-3-5-11-19(17)28-20/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyBTNFMBPZEHKKTP-FQEVSTJZSA-N
XLogP3.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 17408824
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 42927226
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27774120
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 8008349
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27824819
N-methyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549734
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9469771
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9182914
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51181536
N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 9437479
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276733
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55308762

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide (CID 40954509) is N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is CN(Cc1ccccc1N1CCCC1)C(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
The InChIKey is BTNFMBPZEHKKTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-24(15-16-8-2-4-10-18(16)25-12-6-7-13-25)21(26)14-20-22(27)23-17-9-3-5-11-19(17)28-20/h2-5,8-11,20H,6-7,12-15H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide?
N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 40954509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).