(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

C28H27FN4OS — CID 90604392

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESO=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27FN4OS/c29-23-12-7-13-24-25(23)30-28(35-24)33-18-22(19-33)27(34)32-16-14-31(15-17-32)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22,26H,14-19H2
InChIKeyDGVBHJCQDGMGDL-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.81
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (PubChem CID 90604392) has the molecular formula C28H27FN4OS and a molecular weight of 486.62 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
PubChem CID90604392
Molecular FormulaC28H27FN4OS
Molecular Weight486.62 g/mol
Exact Mass486.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESO=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27FN4OS/c29-23-12-7-13-24-25(23)30-28(35-24)33-18-22(19-33)27(34)32-16-14-31(15-17-32)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22,26H,14-19H2
InChIKeyDGVBHJCQDGMGDL-UHFFFAOYSA-N
XLogP4.81
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127866
1-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-4-carboxamide
CID 90604387
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604523
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
N-cyclopropyl-1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 56724519
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 90610538
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (CID 90604392) is (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is O=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The InChIKey is DGVBHJCQDGMGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4OS/c29-23-12-7-13-24-25(23)30-28(35-24)33-18-22(19-33)27(34)32-16-14-31(15-17-32)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,22,26H,14-19H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone has a molecular weight of 486.62 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 90604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).