N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

C24H24N4O2S — CID 46376432

IUPACN-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(C2CCN(C(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C24H24N4O2S/c1-17-7-5-6-10-20(17)25-22(30)24-27-26-23(31-24)19-13-15-28(16-14-19)21(29)12-11-18-8-3-2-4-9-18/h2-12,19H,13-16H2,1H3,(H,25,30)/b12-11+
InChIKeyWTEVXYYETFVIED-VAWYXSNFSA-N
MW432.55 g/mol
LogP4.52
Rot. Bonds5

About N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46376432) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46376432
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(C2CCN(C(=O)/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C24H24N4O2S/c1-17-7-5-6-10-20(17)25-22(30)24-27-26-23(31-24)19-13-15-28(16-14-19)21(29)12-11-18-8-3-2-4-9-18/h2-12,19H,13-16H2,1H3,(H,25,30)/b12-11+
InChIKeyWTEVXYYETFVIED-VAWYXSNFSA-N
XLogP4.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.52
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

5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46376428
N-(2-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879452
5-[(3S)-1-(methylcarbamoyl)piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879509
5-[1-[(2,3-dimethylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376537
5-[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816367
N-(2-methylphenyl)-5-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375893
5-[(3R)-1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879466
5-[(3R)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879474
5-[1-(2-methoxyacetyl)piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 50816338
5-[(3R)-1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879454
N-(2-fluorophenyl)-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92895164
5-[(3R)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879468

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide (CID 46376432) is N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(C2CCN(C(=O)/C=C/c3ccccc3)CC2)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WTEVXYYETFVIED-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17-7-5-6-10-20(17)25-22(30)24-27-26-23(31-24)19-13-15-28(16-14-19)21(29)12-11-18-8-3-2-4-9-18/h2-12,19H,13-16H2,1H3,(H,25,30)/b12-11+.
What are the key properties of N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46376432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).