2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide

C21H30N4O4S — CID 3752895

IUPAC2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C21H30N4O4S/c1-27-18-5-6-19(28-2)17(16-18)4-7-20(26)24-9-3-10-25(24)21(30)22-8-11-23-12-14-29-15-13-23/h4-7,16H,3,8-15H2,1-2H3,(H,22,30)
InChIKeyUKUSIPDUCWGUFX-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.37
Rot. Bonds7

About 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide

2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide (PubChem CID 3752895) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
PubChem CID3752895
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C21H30N4O4S/c1-27-18-5-6-19(28-2)17(16-18)4-7-20(26)24-9-3-10-25(24)21(30)22-8-11-23-12-14-29-15-13-23/h4-7,16H,3,8-15H2,1-2H3,(H,22,30)
InChIKeyUKUSIPDUCWGUFX-UHFFFAOYSA-N
XLogP1.37
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
N'-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-N-(3-morpholin-4-ylpropyl)oxamide
CID 126261566
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
(E)-3-(3,5-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 36842232
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
CID 45106232

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide (CID 3752895) is 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide is COc1ccc(OC)c(C=CC(=O)N2CCCN2C(=S)NCCN2CCOCC2)c1.
What is the InChIKey of 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The InChIKey is UKUSIPDUCWGUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-27-18-5-6-19(28-2)17(16-18)4-7-20(26)24-9-3-10-25(24)21(30)22-8-11-23-12-14-29-15-13-23/h4-7,16H,3,8-15H2,1-2H3,(H,22,30).
What are the key properties of 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide has a molecular weight of 434.56 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3752895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).