2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone

C21H23ClN4OS — CID 90605487

IUPAC2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23ClN4OS/c1-15-7-8-16(22)13-18(15)25-9-11-26(12-10-25)20(27)14-24(2)21-23-17-5-3-4-6-19(17)28-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLBDPALGFTVPTDC-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.04
Rot. Bonds4

About 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone

2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 90605487) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID90605487
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23ClN4OS/c1-15-7-8-16(22)13-18(15)25-9-11-26(12-10-25)20(27)14-24(2)21-23-17-5-3-4-6-19(17)28-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLBDPALGFTVPTDC-UHFFFAOYSA-N
XLogP4.04
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90606109
4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone (CID 90605487) is 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is LBDPALGFTVPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-15-7-8-16(22)13-18(15)25-9-11-26(12-10-25)20(27)14-24(2)21-23-17-5-3-4-6-19(17)28-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone?
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 414.96 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90605487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).