N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C21H23N3O2S — CID 32869236

IUPACN-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(C2CC2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2S/c25-19(9-6-15-4-2-1-3-5-15)24-12-10-17(11-13-24)20(26)23-21-22-18(14-27-21)16-7-8-16/h1-6,9,14,16-17H,7-8,10-13H2,(H,22,23,26)/b9-6+
InChIKeyUETTXYDUKWXTHT-RMKNXTFCSA-N
MW381.50 g/mol
LogP3.91
Rot. Bonds5

About N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 32869236) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID32869236
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(Nc1nc(C2CC2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2S/c25-19(9-6-15-4-2-1-3-5-15)24-12-10-17(11-13-24)20(26)23-21-22-18(14-27-21)16-7-8-16/h1-6,9,14,16-17H,7-8,10-13H2,(H,22,23,26)/b9-6+
InChIKeyUETTXYDUKWXTHT-RMKNXTFCSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 32869236) is N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is O=C(Nc1nc(C2CC2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is UETTXYDUKWXTHT-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-19(9-6-15-4-2-1-3-5-15)24-12-10-17(11-13-24)20(26)23-21-22-18(14-27-21)16-7-8-16/h1-6,9,14,16-17H,7-8,10-13H2,(H,22,23,26)/b9-6+.
What are the key properties of N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 32869236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).