5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide

C22H19N5O3S — CID 75535880

IUPAC5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)on1
InChIInChI=1S/C22H19N5O3S/c23-22(29)18-11-17(30-26-18)12-24-20(28)9-8-16-14-27(13-15-5-2-1-3-6-15)25-21(16)19-7-4-10-31-19/h1-11,14H,12-13H2,(H2,23,29)(H,24,28)/b9-8+
InChIKeyXHNGYBOXPNPKAN-CMDGGOBGSA-N
MW433.49 g/mol
LogP3.08
Rot. Bonds8

About 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide

5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 75535880) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide
PubChem CID75535880
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)on1
InChIInChI=1S/C22H19N5O3S/c23-22(29)18-11-17(30-26-18)12-24-20(28)9-8-16-14-27(13-15-5-2-1-3-6-15)25-21(16)19-7-4-10-31-19/h1-11,14H,12-13H2,(H2,23,29)(H,24,28)/b9-8+
InChIKeyXHNGYBOXPNPKAN-CMDGGOBGSA-N
XLogP3.08
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854297
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55972978
(E)-N-(furan-2-ylmethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2406222
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 55510750
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 55968082
(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 167895515

Frequently Asked Questions

What is the IUPAC name of 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 75535880) is 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide is NC(=O)c1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)on1.
What is the InChIKey of 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is XHNGYBOXPNPKAN-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19N5O3S/c23-22(29)18-11-17(30-26-18)12-24-20(28)9-8-16-14-27(13-15-5-2-1-3-6-15)25-21(16)19-7-4-10-31-19/h1-11,14H,12-13H2,(H2,23,29)(H,24,28)/b9-8+.
What are the key properties of 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide?
5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 75535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).