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

C25H31FN4O2S — CID 20899604

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O2S/c26-20-6-8-21(9-7-20)29-16-14-28(15-17-29)13-3-12-27-24(31)10-11-25(32)30-18-19-33-23-5-2-1-4-22(23)30/h1-2,4-9H,3,10-19H2,(H,27,31)
InChIKeyULTDTTPAEYGXEG-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.37
Rot. Bonds8

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

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide (PubChem CID 20899604) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide
PubChem CID20899604
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN4O2S/c26-20-6-8-21(9-7-20)29-16-14-28(15-17-29)13-3-12-27-24(31)10-11-25(32)30-18-19-33-23-5-2-1-4-22(23)30/h1-2,4-9H,3,10-19H2,(H,27,31)
InChIKeyULTDTTPAEYGXEG-UHFFFAOYSA-N
XLogP3.37
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876365
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628
1-(2,3-dihydroindol-1-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 51302576
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(5-morpholin-4-yl-2-pyridinyl)-4-oxobutanamide
CID 56560407
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)acetamide
CID 42224986
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 20899558
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide (CID 20899604) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide?
The InChIKey is ULTDTTPAEYGXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c26-20-6-8-21(9-7-20)29-16-14-28(15-17-29)13-3-12-27-24(31)10-11-25(32)30-18-19-33-23-5-2-1-4-22(23)30/h1-2,4-9H,3,10-19H2,(H,27,31).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide has a molecular weight of 470.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide is sourced from PubChem (CID 20899604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).