1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C23H22N4O2S — CID 17491972

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S/c28-20(12-11-17-7-3-1-4-8-17)27-15-13-18(14-16-27)21(29)24-23-26-25-22(30-23)19-9-5-2-6-10-19/h1-12,18H,13-16H2,(H,24,26,29)/b12-11+
InChIKeyAAPSDDPUUKROGG-VAWYXSNFSA-N
MW418.52 g/mol
LogP4.10
Rot. Bonds5

About 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 17491972) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID17491972
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S/c28-20(12-11-17-7-3-1-4-8-17)27-15-13-18(14-16-27)21(29)24-23-26-25-22(30-23)19-9-5-2-6-10-19/h1-12,18H,13-16H2,(H,24,26,29)/b12-11+
InChIKeyAAPSDDPUUKROGG-VAWYXSNFSA-N
XLogP4.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 17491972) is 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is AAPSDDPUUKROGG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-20(12-11-17-7-3-1-4-8-17)27-15-13-18(14-16-27)21(29)24-23-26-25-22(30-23)19-9-5-2-6-10-19/h1-12,18H,13-16H2,(H,24,26,29)/b12-11+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 17491972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).