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

C24H24N4O3S3 — CID 2397969

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H24N4O3S3/c1-17-4-9-20-21(15-17)33-24(26-20)18-5-7-19(8-6-18)25-22(29)16-27-10-12-28(13-11-27)34(30,31)23-3-2-14-32-23/h2-9,14-15H,10-13,16H2,1H3,(H,25,29)
InChIKeyRUSCKOXIULDPLD-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.28
Rot. Bonds6

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (PubChem CID 2397969) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
PubChem CID2397969
Molecular FormulaC24H24N4O3S3
Molecular Weight512.68 g/mol
Exact Mass512.10
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H24N4O3S3/c1-17-4-9-20-21(15-17)33-24(26-20)18-5-7-19(8-6-18)25-22(29)16-27-10-12-28(13-11-27)34(30,31)23-3-2-14-32-23/h2-9,14-15H,10-13,16H2,1H3,(H,25,29)
InChIKeyRUSCKOXIULDPLD-UHFFFAOYSA-N
XLogP4.28
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25187966
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
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]-3-methylsulfonylpropanamide
CID 110620089
N-(3,5-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680339
1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816454
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680238
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 3720770

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (CID 2397969) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is RUSCKOXIULDPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-17-4-9-20-21(15-17)33-24(26-20)18-5-7-19(8-6-18)25-22(29)16-27-10-12-28(13-11-27)34(30,31)23-3-2-14-32-23/h2-9,14-15H,10-13,16H2,1H3,(H,25,29).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 512.68 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2397969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).