3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one

C26H28N4OS — CID 10718167

IUPAC3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
SMILESCCCn1c(=O)c(N2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3c21
InChIInChI=1S/C26H28N4OS/c1-2-14-30-23-21-12-6-7-13-22(21)32-25(23)27-24(26(30)31)29-18-16-28(17-19-29)15-8-11-20-9-4-3-5-10-20/h3-13H,2,14-19H2,1H3/b11-8+
InChIKeyVVWWZBSFCYLDAC-DHZHZOJOSA-N
MW444.60 g/mol
LogP4.86
Rot. Bonds6

About 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one

3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one (PubChem CID 10718167) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
PubChem CID10718167
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
SMILESCCCn1c(=O)c(N2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3c21
InChIInChI=1S/C26H28N4OS/c1-2-14-30-23-21-12-6-7-13-22(21)32-25(23)27-24(26(30)31)29-18-16-28(17-19-29)15-8-11-20-9-4-3-5-10-20/h3-13H,2,14-19H2,1H3/b11-8+
InChIKeyVVWWZBSFCYLDAC-DHZHZOJOSA-N
XLogP4.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
CID 10812948
ethyl 5,7-dimethyl-2-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-1-propyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 91483898
6-ethyl-2-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16627332
6-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133407339
2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994802
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
6-ethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,3-benzothiazole
CID 90601905
2-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrazine
CID 51308937
6-(methoxymethyl)-1-methyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 56883692
1-[4-(1-benzyl-[1]benzothiolo[2,3-d]imidazol-2-yl)piperazin-1-yl]propan-2-ol
CID 10409082
1-(3,5-dichloro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 6211958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one (CID 10718167) is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one.
What is the SMILES notation for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The canonical SMILES for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one is CCCn1c(=O)c(N2CCN(C/C=C/c3ccccc3)CC2)nc2sc3ccccc3c21.
What is the InChIKey of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The InChIKey is VVWWZBSFCYLDAC-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-2-14-30-23-21-12-6-7-13-22(21)32-25(23)27-24(26(30)31)29-18-16-28(17-19-29)15-8-11-20-9-4-3-5-10-20/h3-13H,2,14-19H2,1H3/b11-8+.
What are the key properties of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one has a molecular weight of 444.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one is sourced from PubChem (CID 10718167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).