[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C25H29N3O3S2 — CID 23853309

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-18-6-4-5-15-28(18)33(30,31)21-11-9-20(10-12-21)25(29)27-16-13-19(14-17-27)24-26-22-7-2-3-8-23(22)32-24/h2-3,7-12,18-19H,4-6,13-17H2,1H3
InChIKeyOEFXNAWTRBNLRE-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.88
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 23853309) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID23853309
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-18-6-4-5-15-28(18)33(30,31)21-11-9-20(10-12-21)25(29)27-16-13-19(14-17-27)24-26-22-7-2-3-8-23(22)32-24/h2-3,7-12,18-19H,4-6,13-17H2,1H3
InChIKeyOEFXNAWTRBNLRE-UHFFFAOYSA-N
XLogP4.88
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16857441
[1-(benzenesulfonyl)piperidin-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 46698817
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
[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-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 27782534
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
(4-aminopiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119376603
[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 8713585
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40939133
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 23853309) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is OEFXNAWTRBNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-18-6-4-5-15-28(18)33(30,31)21-11-9-20(10-12-21)25(29)27-16-13-19(14-17-27)24-26-22-7-2-3-8-23(22)32-24/h2-3,7-12,18-19H,4-6,13-17H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 483.66 g/mol, XLogP of 4.88, 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]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 23853309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).