2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one

C41H47F2N3O3S — CID 70440252

IUPAC2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)C1(c2ccccc2OCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)Sc2ccccc2N(C)C1=O
InChIInChI=1S/C41H47F2N3O3S/c1-29(2)41(40(48)44(3)36-12-5-7-14-38(36)50-41)35-11-4-6-13-37(35)49-27-9-24-46-26-25-45(28-39(46)47)23-8-10-34(30-15-19-32(42)20-16-30)31-17-21-33(43)22-18-31/h4-7,11-22,29,34,39,47H,8-10,23-28H2,1-3H3
InChIKeyMCKBKLIQLJBWSO-UHFFFAOYSA-N
MW699.91 g/mol
LogP7.90
Rot. Bonds13

About 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one

2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one (PubChem CID 70440252) has the molecular formula C41H47F2N3O3S and a molecular weight of 699.91 g/mol. Its IUPAC name is 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one
PubChem CID70440252
Molecular FormulaC41H47F2N3O3S
Molecular Weight699.91 g/mol
Exact Mass699.33
IUPAC Name2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)C1(c2ccccc2OCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)Sc2ccccc2N(C)C1=O
InChIInChI=1S/C41H47F2N3O3S/c1-29(2)41(40(48)44(3)36-12-5-7-14-38(36)50-41)35-11-4-6-13-37(35)49-27-9-24-46-26-25-45(28-39(46)47)23-8-10-34(30-15-19-32(42)20-16-30)31-17-21-33(43)22-18-31/h4-7,11-22,29,34,39,47H,8-10,23-28H2,1-3H3
InChIKeyMCKBKLIQLJBWSO-UHFFFAOYSA-N
XLogP7.90
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.91
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[4-[2-(4-methyl-3-oxo-2-propan-2-yl-1,4-benzothiazin-2-yl)phenoxy]butyl]piperazin-1-yl]acetamide;dihydrochloride
CID 70440840
3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride
CID 70420544
(2R)-4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]but-2-ynoxy]phenyl]-1,4-benzothiazin-3-one
CID 18645629
7-[4,4-bis(4-fluorophenyl)butyl]-2,3,3-trimethyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-1-one
CID 21295649
2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-5-methoxyphenyl]-4-methyl-2-(2-oxopropylamino)-1,4-benzothiazin-3-one;dihydrochloride
CID 67936789
1-ethyl-1'-[4-(4-fluorophenyl)-4-hydroxybutyl]spiro[indole-3,4'-piperidine]-2-one
CID 70592105
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
4-(2-benzhydryloxyethyl)-1-(3-phenylpropyl)piperazin-2-ol
CID 24767780
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one (CID 70440252) is 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one is CC(C)C1(c2ccccc2OCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)Sc2ccccc2N(C)C1=O.
What is the InChIKey of 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is MCKBKLIQLJBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N3O3S/c1-29(2)41(40(48)44(3)36-12-5-7-14-38(36)50-41)35-11-4-6-13-37(35)49-27-9-24-46-26-25-45(28-39(46)47)23-8-10-34(30-15-19-32(42)20-16-30)31-17-21-33(43)22-18-31/h4-7,11-22,29,34,39,47H,8-10,23-28H2,1-3H3.
What are the key properties of 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one?
2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 699.91 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]-2-hydroxypiperazin-1-yl]propoxy]phenyl]-4-methyl-2-propan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 70440252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).