[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C26H32N4O3S2 — CID 43981801

IUPAC[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc1
InChIInChI=1S/C26H32N4O3S2/c1-3-21-8-4-5-14-30(21)35(32,33)22-12-10-20(11-13-22)25(31)28-15-17-29(18-16-28)26-27-24-19(2)7-6-9-23(24)34-26/h6-7,9-13,21H,3-5,8,14-18H2,1-2H3
InChIKeyIISNWRYCIIMCAW-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.52
Rot. Bonds5

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

[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 43981801) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID43981801
Molecular FormulaC26H32N4O3S2
Molecular Weight512.70 g/mol
Exact Mass512.19
IUPAC Name[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc1
InChIInChI=1S/C26H32N4O3S2/c1-3-21-8-4-5-14-30(21)35(32,33)22-12-10-20(11-13-22)25(31)28-15-17-29(18-16-28)26-27-24-19(2)7-6-9-23(24)34-26/h6-7,9-13,21H,3-5,8,14-18H2,1-2H3
InChIKeyIISNWRYCIIMCAW-UHFFFAOYSA-N
XLogP4.52
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812
N-[2-(dimethylamino)ethyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43958727
N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981803
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874784
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16825437
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43981810
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043733
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4616707
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 47952525
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanone
CID 16803680
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 43981801) is [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)cccc4s3)CC2)cc1.
What is the InChIKey of [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is IISNWRYCIIMCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-3-21-8-4-5-14-30(21)35(32,33)22-12-10-20(11-13-22)25(31)28-15-17-29(18-16-28)26-27-24-19(2)7-6-9-23(24)34-26/h6-7,9-13,21H,3-5,8,14-18H2,1-2H3.
What are the key properties of [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 512.70 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 43981801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).