N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C21H22N4O2S2 — CID 1291392

IUPACN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H22N4O2S2/c1-15(26)22-16-7-8-18-19(13-16)29-21(23-18)28-14-20(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyLJKAAIAYFOBFDJ-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.70
Rot. Bonds5

About N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 1291392) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID1291392
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H22N4O2S2/c1-15(26)22-16-7-8-18-19(13-16)29-21(23-18)28-14-20(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeyLJKAAIAYFOBFDJ-UHFFFAOYSA-N
XLogP3.70
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
4-tert-butyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1121336
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264006
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3564635
N-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-1,3-benzodioxole-5-carboxamide
CID 46263994
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 1291392) is N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is CC(=O)Nc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)sc2c1.
What is the InChIKey of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is LJKAAIAYFOBFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-15(26)22-16-7-8-18-19(13-16)29-21(23-18)28-14-20(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,22,26).
What are the key properties of N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 426.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 1291392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).