(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C21H24ClN5OS — CID 16551243

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCC(CC)c1nnc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)s1
InChIInChI=1S/C21H24ClN5OS/c1-4-16(5-2)20-24-25-21(29-20)23-18(28)12-11-17-14(3)26-27(19(17)22)13-15-9-7-6-8-10-15/h6-12,16H,4-5,13H2,1-3H3,(H,23,25,28)/b12-11+
InChIKeyZDFJSMUPKSIJRG-VAWYXSNFSA-N
MW429.98 g/mol
LogP5.30
Rot. Bonds8

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16551243) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16551243
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCC(CC)c1nnc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)s1
InChIInChI=1S/C21H24ClN5OS/c1-4-16(5-2)20-24-25-21(29-20)23-18(28)12-11-17-14(3)26-27(19(17)22)13-15-9-7-6-8-10-15/h6-12,16H,4-5,13H2,1-3H3,(H,23,25,28)/b12-11+
InChIKeyZDFJSMUPKSIJRG-VAWYXSNFSA-N
XLogP5.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937229

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16551243) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCC(CC)c1nnc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)s1.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ZDFJSMUPKSIJRG-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-4-16(5-2)20-24-25-21(29-20)23-18(28)12-11-17-14(3)26-27(19(17)22)13-15-9-7-6-8-10-15/h6-12,16H,4-5,13H2,1-3H3,(H,23,25,28)/b12-11+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 429.98 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16551243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).