[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone

C22H26N4O3S3 — CID 41398017

IUPAC[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1C
InChIInChI=1S/C22H26N4O3S3/c1-15-7-8-18-20(16(15)2)23-22(31-18)25-12-10-24(11-13-25)21(27)17-5-3-9-26(17)32(28,29)19-6-4-14-30-19/h4,6-8,14,17H,3,5,9-13H2,1-2H3/t17-/m0/s1
InChIKeyZLBPMOZWDOJEFT-KRWDZBQOSA-N
MW490.68 g/mol
LogP3.48
Rot. Bonds4

About [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone (PubChem CID 41398017) has the molecular formula C22H26N4O3S3 and a molecular weight of 490.68 g/mol. Its IUPAC name is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
PubChem CID41398017
Molecular FormulaC22H26N4O3S3
Molecular Weight490.68 g/mol
Exact Mass490.12
IUPAC Name[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1C
InChIInChI=1S/C22H26N4O3S3/c1-15-7-8-18-20(16(15)2)23-22(31-18)25-12-10-24(11-13-25)21(27)17-5-3-9-26(17)32(28,29)19-6-4-14-30-19/h4,6-8,14,17H,3,5,9-13H2,1-2H3/t17-/m0/s1
InChIKeyZLBPMOZWDOJEFT-KRWDZBQOSA-N
XLogP3.48
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 ≤ 53.48
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-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398010
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 16803642
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 16923932
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 16826198
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924143
[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874813
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826586
[4-(1-aminoethyl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119517026
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone (CID 41398017) is [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone is Cc1ccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc2c1C.
What is the InChIKey of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone?
The InChIKey is ZLBPMOZWDOJEFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3S3/c1-15-7-8-18-20(16(15)2)23-22(31-18)25-12-10-24(11-13-25)21(27)17-5-3-9-26(17)32(28,29)19-6-4-14-30-19/h4,6-8,14,17H,3,5,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone?
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone has a molecular weight of 490.68 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 41398017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).