N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

C22H22N4O3S — CID 55537547

IUPACN-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)Nc1ccnn1Cc1ccccc1
InChIInChI=1S/C22H22N4O3S/c27-22(24-21-13-14-23-25(21)17-19-5-2-1-3-6-19)12-9-18-7-10-20(11-8-18)26-15-4-16-30(26,28)29/h1-3,5-14H,4,15-17H2,(H,24,27)
InChIKeyUZEFLNNULTZAHM-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.12
Rot. Bonds6

About N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide

N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 55537547) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
PubChem CID55537547
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)Nc1ccnn1Cc1ccccc1
InChIInChI=1S/C22H22N4O3S/c27-22(24-21-13-14-23-25(21)17-19-5-2-1-3-6-19)12-9-18-7-10-20(11-8-18)26-15-4-16-30(26,28)29/h1-3,5-14H,4,15-17H2,(H,24,27)
InChIKeyUZEFLNNULTZAHM-UHFFFAOYSA-N
XLogP3.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
N'-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 35076236
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 78835385
(E)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537906
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55610740
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (CID 55537547) is N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)Nc1ccnn1Cc1ccccc1.
What is the InChIKey of N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is UZEFLNNULTZAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-22(24-21-13-14-23-25(21)17-19-5-2-1-3-6-19)12-9-18-7-10-20(11-8-18)26-15-4-16-30(26,28)29/h1-3,5-14H,4,15-17H2,(H,24,27).
What are the key properties of N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55537547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).