[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

C20H21N3O3S2 — CID 7295167

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H21N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10H,2,11-14H2,1H3
InChIKeySGFUKCNLAKYDQX-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.05
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (PubChem CID 7295167) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
PubChem CID7295167
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H21N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10H,2,11-14H2,1H3
InChIKeySGFUKCNLAKYDQX-UHFFFAOYSA-N
XLogP3.05
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-(2-(Ethylsulfonyl)phenyl)(4-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazin-1-yl)methanone
CID 132145761
N-(6-Methanesulfonyl-benzothiazol-2-yl)-benzamide
CID 694930
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
Methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
CID 137628309
4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
CID 137628311
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[(3S,4R)-1-(1,3-benzothiazol-2-ylmethyl)-3-fluoropiperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 56832511
N-[(3S,4R)-3-fluoro-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]piperidin-4-yl]-N-methyl-2-(4-methylsulfonylphenyl)acetamide
CID 70687332
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
[4-(1,3-Benzothiazol-2-yl)piperazino](4-chlorophenyl)methanone
CID 1484935
N-(1,3-benzothiazol-2-yl)-N-methylbenzamide
CID 646668
4-(4-Benzothiazol-2-yl-piperidine-1-sulfonyl)-N,N-diethyl-benzamide
CID 1436935

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone (CID 7295167) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
The InChIKey is SGFUKCNLAKYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-28(25,26)18-10-6-3-7-15(18)19(24)22-11-13-23(14-12-22)20-21-16-8-4-5-9-17(16)27-20/h3-10H,2,11-14H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone has a molecular weight of 415.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone is sourced from PubChem (CID 7295167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).