1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone

C23H27ClN4OS — CID 90606109

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3c(C)ccc(C)c3s2)CC1
InChIInChI=1S/C23H27ClN4OS/c1-15-7-8-18(24)13-19(15)27-9-11-28(12-10-27)20(29)14-26(4)23-25-21-16(2)5-6-17(3)22(21)30-23/h5-8,13H,9-12,14H2,1-4H3
InChIKeyRAYWQDJBCQFHHI-UHFFFAOYSA-N
MW443.02 g/mol
LogP4.66
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone (PubChem CID 90606109) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone
PubChem CID90606109
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3c(C)ccc(C)c3s2)CC1
InChIInChI=1S/C23H27ClN4OS/c1-15-7-8-18(24)13-19(15)27-9-11-28(12-10-27)20(29)14-26(4)23-25-21-16(2)5-6-17(3)22(21)30-23/h5-8,13H,9-12,14H2,1-4H3
InChIKeyRAYWQDJBCQFHHI-UHFFFAOYSA-N
XLogP4.66
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
N-cyclopropyl-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90606084
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-[N-(dimethylsulfamoyl)-4-fluoroanilino]ethanone
CID 50807994
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
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
N-(3,4-difluorophenyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90606048
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-cyclohexylmethanesulfonamide
CID 1021987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone (CID 90606109) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)c2nc3c(C)ccc(C)c3s2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone?
The InChIKey is RAYWQDJBCQFHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c1-15-7-8-18(24)13-19(15)27-9-11-28(12-10-27)20(29)14-26(4)23-25-21-16(2)5-6-17(3)22(21)30-23/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone has a molecular weight of 443.02 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]ethanone is sourced from PubChem (CID 90606109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).