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

C21H24N4O3S3 — CID 16803680

IUPAC[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C21H24N4O3S3/c1-15-5-2-7-17-19(15)22-21(30-17)24-12-10-23(11-13-24)20(26)16-6-3-9-25(16)31(27,28)18-8-4-14-29-18/h2,4-5,7-8,14,16H,3,6,9-13H2,1H3
InChIKeyNGRLUDPWUSFWJB-UHFFFAOYSA-N
MW476.65 g/mol
LogP3.17
Rot. Bonds4

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

[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone (PubChem CID 16803680) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
PubChem CID16803680
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC Name[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
SMILESCc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C21H24N4O3S3/c1-15-5-2-7-17-19(15)22-21(30-17)24-12-10-23(11-13-24)20(26)16-6-3-9-25(16)31(27,28)18-8-4-14-29-18/h2,4-5,7-8,14,16H,3,6,9-13H2,1H3
InChIKeyNGRLUDPWUSFWJB-UHFFFAOYSA-N
XLogP3.17
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 41398017
[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
N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826294
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 16826198
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981629
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
[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
[4-(1-aminoethyl)piperidin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 119517026

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone?
The IUPAC name of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone (CID 16803680) is [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone?
The canonical SMILES for [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone is Cc1cccc2sc(N3CCN(C(=O)C4CCCN4S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone?
The InChIKey is NGRLUDPWUSFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-15-5-2-7-17-19(15)22-21(30-17)24-12-10-23(11-13-24)20(26)16-6-3-9-25(16)31(27,28)18-8-4-14-29-18/h2,4-5,7-8,14,16H,3,6,9-13H2,1H3.
What are the key properties of [4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone?
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone has a molecular weight of 476.65 g/mol, XLogP of 3.17, 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-ylsulfonylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 16803680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).