N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C24H31N3O2S — CID 56565324

IUPACN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C24H31N3O2S/c1-3-26(4-2)18-20-9-7-8-19(16-20)17-25-23(28)12-13-24(29)27-14-15-30-22-11-6-5-10-21(22)27/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,25,28)
InChIKeyKAILEWSHJHSEOK-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.06
Rot. Bonds9

About N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 56565324) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID56565324
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCCN(CC)Cc1cccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)c1
InChIInChI=1S/C24H31N3O2S/c1-3-26(4-2)18-20-9-7-8-19(16-20)17-25-23(28)12-13-24(29)27-14-15-30-22-11-6-5-10-21(22)27/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,25,28)
InChIKeyKAILEWSHJHSEOK-UHFFFAOYSA-N
XLogP4.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 56562888
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 56560329
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 55855300

Frequently Asked Questions

What is the IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 56565324) is N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CCN(CC)Cc1cccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)c1.
What is the InChIKey of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is KAILEWSHJHSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-3-26(4-2)18-20-9-7-8-19(16-20)17-25-23(28)12-13-24(29)27-14-15-30-22-11-6-5-10-21(22)27/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,25,28).
What are the key properties of N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 425.60 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56565324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).