N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

C27H28N4O3S2 — CID 22197212

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-19-3-10-23(11-4-19)36(33,34)31-15-13-30(14-16-31)18-26(32)28-22-8-6-21(7-9-22)27-29-24-12-5-20(2)17-25(24)35-27/h3-12,17H,13-16,18H2,1-2H3,(H,28,32)
InChIKeyNSDITVYHDUBXLU-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.53
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 22197212) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID22197212
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-19-3-10-23(11-4-19)36(33,34)31-15-13-30(14-16-31)18-26(32)28-22-8-6-21(7-9-22)27-29-24-12-5-20(2)17-25(24)35-27/h3-12,17H,13-16,18H2,1-2H3,(H,28,32)
InChIKeyNSDITVYHDUBXLU-UHFFFAOYSA-N
XLogP4.53
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 22199310
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2331045
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828872

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 22197212) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2)cc1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is NSDITVYHDUBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-19-3-10-23(11-4-19)36(33,34)31-15-13-30(14-16-31)18-26(32)28-22-8-6-21(7-9-22)27-29-24-12-5-20(2)17-25(24)35-27/h3-12,17H,13-16,18H2,1-2H3,(H,28,32).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 520.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 22197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).