[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C25H29N3O3S2 — CID 55329074

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O3S2/c1-17-12-13-19(33(30,31)28-15-6-5-8-18(28)2)16-20(17)25(29)27-14-7-10-22(27)24-26-21-9-3-4-11-23(21)32-24/h3-4,9,11-13,16,18,22H,5-8,10,14-15H2,1-2H3
InChIKeyUFLCOZNFFFTQSE-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.15
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 55329074) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID55329074
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H29N3O3S2/c1-17-12-13-19(33(30,31)28-15-6-5-8-18(28)2)16-20(17)25(29)27-14-7-10-22(27)24-26-21-9-3-4-11-23(21)32-24/h3-4,9,11-13,16,18,22H,5-8,10,14-15H2,1-2H3
InChIKeyUFLCOZNFFFTQSE-UHFFFAOYSA-N
XLogP5.15
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 23853309
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 40797596
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 55583748
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 41083351
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55534904
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 55329074) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is UFLCOZNFFFTQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-17-12-13-19(33(30,31)28-15-6-5-8-18(28)2)16-20(17)25(29)27-14-7-10-22(27)24-26-21-9-3-4-11-23(21)32-24/h3-4,9,11-13,16,18,22H,5-8,10,14-15H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 483.66 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 55329074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).