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

C23H22N4O2S — CID 30545185

IUPAC1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S/c28-21(9-8-17-5-2-1-3-6-17)27-13-10-18(11-14-27)22(29)26-23-25-20(16-30-23)19-7-4-12-24-15-19/h1-9,12,15-16,18H,10-11,13-14H2,(H,25,26,29)/b9-8+
InChIKeyWVICIHHBJMLTEW-CMDGGOBGSA-N
MW418.52 g/mol
LogP4.10
Rot. Bonds5

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

1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 30545185) 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-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID30545185
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S/c28-21(9-8-17-5-2-1-3-6-17)27-13-10-18(11-14-27)22(29)26-23-25-20(16-30-23)19-7-4-12-24-15-19/h1-9,12,15-16,18H,10-11,13-14H2,(H,25,26,29)/b9-8+
InChIKeyWVICIHHBJMLTEW-CMDGGOBGSA-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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Related Compounds

N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 32869236
1-(3-phenoxypropanoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856174
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55469440
1-(benzenesulfonyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 26203036
1-(furan-2-carbonyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 17481227
1-[(E)-3-phenylprop-2-enoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17491972
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43048081
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 30545185) is 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is WVICIHHBJMLTEW-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-21(9-8-17-5-2-1-3-6-17)27-13-10-18(11-14-27)22(29)26-23-25-20(16-30-23)19-7-4-12-24-15-19/h1-9,12,15-16,18H,10-11,13-14H2,(H,25,26,29)/b9-8+.
What are the key properties of 1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[(E)-3-phenylprop-2-enoyl]-N-(4-pyridin-3-yl-1,3-thiazol-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-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 30545185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).