N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide

C25H34N4OS2 — CID 126487926

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide
SMILESC=C/C=C\SCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C25H34N4OS2/c1-2-3-18-31-19-24(30)26-21-10-8-20(9-11-21)12-13-28-14-16-29(17-15-28)25-22-6-4-5-7-23(22)32-27-25/h2-7,18,20-21H,1,8-17,19H2,(H,26,30)/b18-3-
InChIKeyWYJJVAXIWPNRRC-ZUWFHJRGSA-N
MW470.71 g/mol
LogP4.92
Rot. Bonds9

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide (PubChem CID 126487926) has the molecular formula C25H34N4OS2 and a molecular weight of 470.71 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide
PubChem CID126487926
Molecular FormulaC25H34N4OS2
Molecular Weight470.71 g/mol
Exact Mass470.22
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide
SMILESC=C/C=C\SCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C25H34N4OS2/c1-2-3-18-31-19-24(30)26-21-10-8-20(9-11-21)12-13-28-14-16-29(17-15-28)25-22-6-4-5-7-23(22)32-27-25/h2-7,18,20-21H,1,8-17,19H2,(H,26,30)/b18-3-
InChIKeyWYJJVAXIWPNRRC-ZUWFHJRGSA-N
XLogP4.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 134135507
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]piperazine-1-carboxamide
CID 72699780
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-difluoroazetidine-1-carboxamide
CID 156704392
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 123223051
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 86298732
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylpropan-2-one
CID 147755578
2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-thiophen-2-ylethanone
CID 158439298
2-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-(3-bromothiophen-2-yl)ethanone
CID 161051659
3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 154663132
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-yl]-1,1-dimethylurea
CID 156704328
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
3-[4-[2-[(3S)-4-(1,2-benzothiazol-3-yl)-3-cyanopiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704261

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide (CID 126487926) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide is C=C/C=C\SCC(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide?
The InChIKey is WYJJVAXIWPNRRC-ZUWFHJRGSA-N. The full InChI is InChI=1S/C25H34N4OS2/c1-2-3-18-31-19-24(30)26-21-10-8-20(9-11-21)12-13-28-14-16-29(17-15-28)25-22-6-4-5-7-23(22)32-27-25/h2-7,18,20-21H,1,8-17,19H2,(H,26,30)/b18-3-.
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide has a molecular weight of 470.71 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[(1Z)-buta-1,3-dienyl]sulfanylacetamide is sourced from PubChem (CID 126487926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).