[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate

C22H25N3O2S3 — CID 5270937

IUPAC[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2S3/c1-27-17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-25(19)21(26)15-30-22(28)24-11-3-2-4-12-24/h5-10,13,19H,2-4,11-12,14-15H2,1H3
InChIKeyKLGOINJHXXZLGI-UHFFFAOYSA-N
MW459.66 g/mol
LogP4.94
Rot. Bonds5

About [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate

[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 5270937) has the molecular formula C22H25N3O2S3 and a molecular weight of 459.66 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID5270937
Molecular FormulaC22H25N3O2S3
Molecular Weight459.66 g/mol
Exact Mass459.11
IUPAC Name[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1
InChIInChI=1S/C22H25N3O2S3/c1-27-17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-25(19)21(26)15-30-22(28)24-11-3-2-4-12-24/h5-10,13,19H,2-4,11-12,14-15H2,1H3
InChIKeyKLGOINJHXXZLGI-UHFFFAOYSA-N
XLogP4.94
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiomorpholine-4-carbodithioate
CID 45356677
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 92965992
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] morpholine-4-carbodithioate
CID 94036555
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060633
2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509641

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate (CID 5270937) is [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCCC2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is KLGOINJHXXZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S3/c1-27-17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-25(19)21(26)15-30-22(28)24-11-3-2-4-12-24/h5-10,13,19H,2-4,11-12,14-15H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate?
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 459.66 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 5270937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).