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

C22H26N4O3S3 — CID 16803642

IUPAC[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12
InChIInChI=1S/C22H26N4O3S3/c1-16-4-2-5-18-20(16)23-22(31-18)25-13-11-24(12-14-25)21(27)17-7-9-26(10-8-17)32(28,29)19-6-3-15-30-19/h2-6,15,17H,7-14H2,1H3
InChIKeyZPKRCALRQWHQKR-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.42
Rot. Bonds4

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

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 16803642) has the molecular formula C22H26N4O3S3 and a molecular weight of 490.68 g/mol. Its IUPAC name is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID16803642
Molecular FormulaC22H26N4O3S3
Molecular Weight490.68 g/mol
Exact Mass490.12
IUPAC Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12
InChIInChI=1S/C22H26N4O3S3/c1-16-4-2-5-18-20(16)23-22(31-18)25-13-11-24(12-14-25)21(27)17-7-9-26(10-8-17)32(28,29)19-6-3-15-30-19/h2-6,15,17H,7-14H2,1H3
InChIKeyZPKRCALRQWHQKR-UHFFFAOYSA-N
XLogP3.42
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.42
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-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 16826198
4-chloro-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 16937994
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398017
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398010
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
(4-pyridin-2-ylpiperazin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9111433
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826294
(4-pyridin-4-ylpiperidin-1-yl)-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 46362695
2-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455598

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 16803642) is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is Cc1cccc2sc(N3CCN(C(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)CC3)nc12.
What is the InChIKey of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ZPKRCALRQWHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S3/c1-16-4-2-5-18-20(16)23-22(31-18)25-13-11-24(12-14-25)21(27)17-7-9-26(10-8-17)32(28,29)19-6-3-15-30-19/h2-6,15,17H,7-14H2,1H3.
What are the key properties of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 490.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 16803642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).