[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

C23H25ClN4OS — CID 121128311

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESCc1ccc2nc(N3CC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)sc2c1
InChIInChI=1S/C23H25ClN4OS/c1-15-3-6-19-21(11-15)30-23(25-19)28-13-17(14-28)22(29)27-9-7-26(8-10-27)20-12-18(24)5-4-16(20)2/h3-6,11-12,17H,7-10,13-14H2,1-2H3
InChIKeyAHNDLUOEOXMFGJ-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.35
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (PubChem CID 121128311) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
PubChem CID121128311
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
SMILESCc1ccc2nc(N3CC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)sc2c1
InChIInChI=1S/C23H25ClN4OS/c1-15-3-6-19-21(11-15)30-23(25-19)28-13-17(14-28)22(29)27-9-7-26(8-10-27)20-12-18(24)5-4-16(20)2/h3-6,11-12,17H,7-10,13-14H2,1-2H3
InChIKeyAHNDLUOEOXMFGJ-UHFFFAOYSA-N
XLogP4.35
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90604095
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7539109
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90611813
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone (CID 121128311) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is Cc1ccc2nc(N3CC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)sc2c1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
The InChIKey is AHNDLUOEOXMFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-15-3-6-19-21(11-15)30-23(25-19)28-13-17(14-28)22(29)27-9-7-26(8-10-27)20-12-18(24)5-4-16(20)2/h3-6,11-12,17H,7-10,13-14H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone has a molecular weight of 441.00 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 121128311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).