2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C22H29N5O3S2 — CID 30126247

IUPAC2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1
InChIInChI=1S/C22H29N5O3S2/c1-30-11-6-23-21(28)15-25-7-9-26(10-8-25)16-22(29)27-18(20-5-3-13-32-20)14-17(24-27)19-4-2-12-31-19/h2-5,12-13,18H,6-11,14-16H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyCDHMEFHJXQMKFS-GOSISDBHSA-N
MW475.64 g/mol
LogP1.87
Rot. Bonds9

About 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 30126247) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID30126247
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1
InChIInChI=1S/C22H29N5O3S2/c1-30-11-6-23-21(28)15-25-7-9-26(10-8-25)16-22(29)27-18(20-5-3-13-32-20)14-17(24-27)19-4-2-12-31-19/h2-5,12-13,18H,6-11,14-16H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyCDHMEFHJXQMKFS-GOSISDBHSA-N
XLogP1.87
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55830854
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826164
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17413897
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 27071830
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
1-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55816493
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 30126247) is 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1.
What is the InChIKey of 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is CDHMEFHJXQMKFS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-30-11-6-23-21(28)15-25-7-9-26(10-8-25)16-22(29)27-18(20-5-3-13-32-20)14-17(24-27)19-4-2-12-31-19/h2-5,12-13,18H,6-11,14-16H2,1H3,(H,23,28)/t18-/m1/s1.
What are the key properties of 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 475.64 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 30126247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).