N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide

C20H22N4O2S2 — CID 155161735

IUPACN-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H22N4O2S2/c1-28(26)22-16-8-6-15(7-9-16)14-19(25)23-10-12-24(13-11-23)20-21-17-4-2-3-5-18(17)27-20/h2-9,22H,10-14H2,1H3
InChIKeyMLKZDBUSCDIERK-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.89
Rot. Bonds5

About N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide

N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide (PubChem CID 155161735) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
PubChem CID155161735
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H22N4O2S2/c1-28(26)22-16-8-6-15(7-9-16)14-19(25)23-10-12-24(13-11-23)20-21-17-4-2-3-5-18(17)27-20/h2-9,22H,10-14H2,1H3
InChIKeyMLKZDBUSCDIERK-UHFFFAOYSA-N
XLogP2.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
CID 126822306
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 32680776
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide (CID 155161735) is N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide?
The InChIKey is MLKZDBUSCDIERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-28(26)22-16-8-6-15(7-9-16)14-19(25)23-10-12-24(13-11-23)20-21-17-4-2-3-5-18(17)27-20/h2-9,22H,10-14H2,1H3.
What are the key properties of N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide?
N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide has a molecular weight of 414.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide is sourced from PubChem (CID 155161735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).