[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C22H24N4OS — CID 90604095

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CN(c4nc5ccccc5s4)C3)CC2)c1
InChIInChI=1S/C22H24N4OS/c1-16-5-4-6-18(13-16)24-9-11-25(12-10-24)21(27)17-14-26(15-17)22-23-19-7-2-3-8-20(19)28-22/h2-8,13,17H,9-12,14-15H2,1H3
InChIKeyIZDYMAJULPRZBV-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.39
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 90604095) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID90604095
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CN(c4nc5ccccc5s4)C3)CC2)c1
InChIInChI=1S/C22H24N4OS/c1-16-5-4-6-18(13-16)24-9-11-25(12-10-24)21(27)17-14-26(15-17)22-23-19-7-2-3-8-20(19)28-22/h2-8,13,17H,9-12,14-15H2,1H3
InChIKeyIZDYMAJULPRZBV-UHFFFAOYSA-N
XLogP3.39
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90609862
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121128311
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[2-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131849
1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90611813
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 90604095) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CN(c4nc5ccccc5s4)C3)CC2)c1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is IZDYMAJULPRZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-16-5-4-6-18(13-16)24-9-11-25(12-10-24)21(27)17-14-26(15-17)22-23-19-7-2-3-8-20(19)28-22/h2-8,13,17H,9-12,14-15H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 392.53 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90604095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).