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

C25H30N4OS2 — CID 4026581

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H30N4OS2/c30-24(18-31-25-27-21-11-5-7-13-23(21)32-25)26-20-10-4-6-12-22(20)29-16-14-28(15-17-29)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2,(H,26,30)
InChIKeyQVYSEQXAEGMRKV-UHFFFAOYSA-N
MW466.68 g/mol
LogP5.48
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4026581) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
PubChem CID4026581
Molecular FormulaC25H30N4OS2
Molecular Weight466.68 g/mol
Exact Mass466.19
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccccc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H30N4OS2/c30-24(18-31-25-27-21-11-5-7-13-23(21)32-25)26-20-10-4-6-12-22(20)29-16-14-28(15-17-29)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2,(H,26,30)
InChIKeyQVYSEQXAEGMRKV-UHFFFAOYSA-N
XLogP5.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 3467267
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3454246
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 627918

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide (CID 4026581) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccccc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is QVYSEQXAEGMRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS2/c30-24(18-31-25-27-21-11-5-7-13-23(21)32-25)26-20-10-4-6-12-22(20)29-16-14-28(15-17-29)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,14-18H2,(H,26,30).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 466.68 g/mol, XLogP of 5.48, 6 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-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4026581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).