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

C25H29N3O3S2 — CID 3223531

IUPAC[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2)C1
InChIInChI=1S/C25H29N3O3S2/c1-18-5-4-14-27(17-18)25(29)20-8-10-21(11-9-20)33(30,31)28-15-12-19(13-16-28)24-26-22-6-2-3-7-23(22)32-24/h2-3,6-11,18-19H,4-5,12-17H2,1H3
InChIKeyJHIIJDCJZKWCAL-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.74
Rot. Bonds4

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

[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 3223531) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID3223531
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2)C1
InChIInChI=1S/C25H29N3O3S2/c1-18-5-4-14-27(17-18)25(29)20-8-10-21(11-9-20)33(30,31)28-15-12-19(13-16-28)24-26-22-6-2-3-7-23(22)32-24/h2-3,6-11,18-19H,4-5,12-17H2,1H3
InChIKeyJHIIJDCJZKWCAL-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CID 132145761
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
1-[(2-fluorobenzene)sulfonyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25188227
N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 56832511

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone (CID 3223531) is [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)cc2)C1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is JHIIJDCJZKWCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-18-5-4-14-27(17-18)25(29)20-8-10-21(11-9-20)33(30,31)28-15-12-19(13-16-28)24-26-22-6-2-3-7-23(22)32-24/h2-3,6-11,18-19H,4-5,12-17H2,1H3.
What are the key properties of [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone?
[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 483.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 3223531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).