[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone

C23H28N4O3S3 — CID 16826198

IUPAC[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5cccs5)C4)CC3)sc2c1
InChIInChI=1S/C23H28N4O3S3/c1-16-13-17(2)21-19(14-16)32-23(24-21)26-10-8-25(9-11-26)22(28)18-5-3-7-27(15-18)33(29,30)20-6-4-12-31-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3
InChIKeySQJIQUXJUGBJNY-UHFFFAOYSA-N
MW504.70 g/mol
LogP3.72
Rot. Bonds4

About [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone

[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone (PubChem CID 16826198) has the molecular formula C23H28N4O3S3 and a molecular weight of 504.70 g/mol. Its IUPAC name is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
PubChem CID16826198
Molecular FormulaC23H28N4O3S3
Molecular Weight504.70 g/mol
Exact Mass504.13
IUPAC Name[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
SMILESCc1cc(C)c2nc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5cccs5)C4)CC3)sc2c1
InChIInChI=1S/C23H28N4O3S3/c1-16-13-17(2)21-19(14-16)32-23(24-21)26-10-8-25(9-11-26)22(28)18-5-3-7-27(15-18)33(29,30)20-6-4-12-31-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3
InChIKeySQJIQUXJUGBJNY-UHFFFAOYSA-N
XLogP3.72
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 16803642
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 92802348
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
(3R)-1-thiophen-2-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 31942735
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398017
[4-(3-chlorophenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 15989414
piperidin-1-yl-[1-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55428093
[(3S)-3-methylpiperidin-1-yl]-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 51607049
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398010

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone (CID 16826198) is [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone is Cc1cc(C)c2nc(N3CCN(C(=O)C4CCCN(S(=O)(=O)c5cccs5)C4)CC3)sc2c1.
What is the InChIKey of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone?
The InChIKey is SQJIQUXJUGBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S3/c1-16-13-17(2)21-19(14-16)32-23(24-21)26-10-8-25(9-11-26)22(28)18-5-3-7-27(15-18)33(29,30)20-6-4-12-31-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3.
What are the key properties of [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone?
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone has a molecular weight of 504.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 16826198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).