(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone

C25H23N3OS — CID 9337184

IUPAC(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H23N3OS/c29-25(21-11-12-22-23(17-21)30-18-26-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2
InChIKeyMEKPHJIUBOPEED-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.84
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone (PubChem CID 9337184) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
PubChem CID9337184
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H23N3OS/c29-25(21-11-12-22-23(17-21)30-18-26-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2
InChIKeyMEKPHJIUBOPEED-UHFFFAOYSA-N
XLogP4.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93486177
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
CID 74237717
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
1,3-benzothiazol-6-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337201

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone (CID 9337184) is (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone is O=C(c1ccc2ncsc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone?
The InChIKey is MEKPHJIUBOPEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c29-25(21-11-12-22-23(17-21)30-18-26-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone has a molecular weight of 413.55 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 9337184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).