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

C20H21FN2O2S — CID 20899636

IUPACN-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H21FN2O2S/c1-14-13-23(17-4-2-3-5-18(17)26-14)20(25)11-10-19(24)22-12-15-6-8-16(21)9-7-15/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyYDIKDODBMSMBOL-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.75
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 20899636) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
PubChem CID20899636
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2ccccc2S1
InChIInChI=1S/C20H21FN2O2S/c1-14-13-23(17-4-2-3-5-18(17)26-14)20(25)11-10-19(24)22-12-15-6-8-16(21)9-7-15/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyYDIKDODBMSMBOL-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 20899636) is N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2ccccc2S1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
The InChIKey is YDIKDODBMSMBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-14-13-23(17-4-2-3-5-18(17)26-14)20(25)11-10-19(24)22-12-15-6-8-16(21)9-7-15/h2-9,14H,10-13H2,1H3,(H,22,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide?
N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 372.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 20899636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).