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

C23H23ClN4OS — CID 10812948

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
SMILESCCCn1c(=O)c(N2CCN(c3ccc(Cl)cc3)CC2)nc2sc3ccccc3c21
InChIInChI=1S/C23H23ClN4OS/c1-2-11-28-20-18-5-3-4-6-19(18)30-22(20)25-21(23(28)29)27-14-12-26(13-15-27)17-9-7-16(24)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyPMIHEHJQAVGFOV-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.00
Rot. Bonds4

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

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one (PubChem CID 10812948) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
PubChem CID10812948
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
SMILESCCCn1c(=O)c(N2CCN(c3ccc(Cl)cc3)CC2)nc2sc3ccccc3c21
InChIInChI=1S/C23H23ClN4OS/c1-2-11-28-20-18-5-3-4-6-19(18)30-22(20)25-21(23(28)29)27-14-12-26(13-15-27)17-9-7-16(24)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyPMIHEHJQAVGFOV-UHFFFAOYSA-N
XLogP5.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one
CID 10718167
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 14952970
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53001361
ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate
CID 10478293
2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-ethylthieno[3,2-c]quinolin-4-one
CID 20865373
1-benzyl-3-(4-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 16804670
1-chloro-4-(4-propylpiperazin-1-yl)phthalazine
CID 62140608
1-(4-chlorophenyl)-4-[3-(1-phenyl-5-propylpyrazol-3-yl)propyl]piperazine
CID 68557259
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
1-methyl-2-piperazin-1-yl-[1]benzothiolo[2,3-d]imidazole
CID 10038903
[1-[4-(4-chlorophenyl)piperazin-1-yl]isoquinolin-7-yl]-(4-propylpiperazin-1-yl)methanone
CID 53102305
4-[4-(4-chlorophenyl)piperazin-1-yl]-6-ethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 91965383

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one (CID 10812948) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one is CCCn1c(=O)c(N2CCN(c3ccc(Cl)cc3)CC2)nc2sc3ccccc3c21.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
The InChIKey is PMIHEHJQAVGFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-2-11-28-20-18-5-3-4-6-19(18)30-22(20)25-21(23(28)29)27-14-12-26(13-15-27)17-9-7-16(24)8-10-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one?
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one has a molecular weight of 438.98 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-propyl-[1]benzothiolo[2,3-b]pyrazin-2-one is sourced from PubChem (CID 10812948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).