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

C24H25N3O2S — CID 46789652

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H25N3O2S/c28-23(11-10-18-6-2-1-3-7-18)27-16-13-19(14-17-27)24(29)25-15-12-22-26-20-8-4-5-9-21(20)30-22/h1-11,19H,12-17H2,(H,25,29)/b11-10+
InChIKeyGXGJYHBCVYABAS-ZHACJKMWSA-N
MW419.55 g/mol
LogP3.91
Rot. Bonds6

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

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 46789652) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID46789652
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H25N3O2S/c28-23(11-10-18-6-2-1-3-7-18)27-16-13-19(14-17-27)24(29)25-15-12-22-26-20-8-4-5-9-21(20)30-22/h1-11,19H,12-17H2,(H,25,29)/b11-10+
InChIKeyGXGJYHBCVYABAS-ZHACJKMWSA-N
XLogP3.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
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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Related Compounds

1-[(E)-3-phenylprop-2-enoyl]-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 24644222
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
1-[(E)-3-phenylprop-2-enoyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperidine-4-carboxamide
CID 30539816
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361911
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 103598368
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 133115531
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
N-(3-morpholin-4-ylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51155935
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 46789652) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is O=C(NCCc1nc2ccccc2s1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is GXGJYHBCVYABAS-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-23(11-10-18-6-2-1-3-7-18)27-16-13-19(14-17-27)24(29)25-15-12-22-26-20-8-4-5-9-21(20)30-22/h1-11,19H,12-17H2,(H,25,29)/b11-10+.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46789652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).