[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone

C26H30N2O3S2 — CID 55465847

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CCCC2)c1
InChIInChI=1S/C26H30N2O3S2/c1-18-9-10-19(2)23(17-18)33(30,31)26(13-5-6-14-26)25(29)28-15-11-20(12-16-28)24-27-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,20H,5-6,11-16H2,1-2H3
InChIKeyPJCBRBVVZXVDAJ-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.41
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone (PubChem CID 55465847) has the molecular formula C26H30N2O3S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
PubChem CID55465847
Molecular FormulaC26H30N2O3S2
Molecular Weight482.67 g/mol
Exact Mass482.17
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CCCC2)c1
InChIInChI=1S/C26H30N2O3S2/c1-18-9-10-19(2)23(17-18)33(30,31)26(13-5-6-14-26)25(29)28-15-11-20(12-16-28)24-27-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,20H,5-6,11-16H2,1-2H3
InChIKeyPJCBRBVVZXVDAJ-UHFFFAOYSA-N
XLogP5.41
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55527235
N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39511914
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-(3-methylpiperidin-1-yl)methanone
CID 51340161
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]-1,3-benzothiazole
CID 18270059
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612732
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119830434
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone (CID 55465847) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CCCC2)c1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The InChIKey is PJCBRBVVZXVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S2/c1-18-9-10-19(2)23(17-18)33(30,31)26(13-5-6-14-26)25(29)28-15-11-20(12-16-28)24-27-21-7-3-4-8-22(21)32-24/h3-4,7-10,17,20H,5-6,11-16H2,1-2H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone has a molecular weight of 482.67 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone is sourced from PubChem (CID 55465847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).