2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide

C22H26N4OS2 — CID 55843004

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4OS2/c1-2-25-11-13-26(14-12-25)15-17-7-9-18(10-8-17)23-21(27)16-28-22-24-19-5-3-4-6-20(19)29-22/h3-10H,2,11-16H2,1H3,(H,23,27)
InChIKeyDQBZNCPLJLPHSC-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.16
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide (PubChem CID 55843004) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
PubChem CID55843004
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
SMILESCCN1CCN(Cc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C22H26N4OS2/c1-2-25-11-13-26(14-12-25)15-17-7-9-18(10-8-17)23-21(27)16-28-22-24-19-5-3-4-6-20(19)29-22/h3-10H,2,11-16H2,1H3,(H,23,27)
InChIKeyDQBZNCPLJLPHSC-UHFFFAOYSA-N
XLogP4.16
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide
CID 90595482
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide (CID 55843004) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide is CCN1CCN(Cc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide?
The InChIKey is DQBZNCPLJLPHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-2-25-11-13-26(14-12-25)15-17-7-9-18(10-8-17)23-21(27)16-28-22-24-19-5-3-4-6-20(19)29-22/h3-10H,2,11-16H2,1H3,(H,23,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide has a molecular weight of 426.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 55843004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).