N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide

C21H25N3O3S — CID 166418745

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1csc(CC)n1)c1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-19-22-16(14-28-19)13-24(20(26)4-2)17-7-5-15(6-8-17)21(27)23-11-9-18(25)10-12-23/h4-8,14,18,25H,2-3,9-13H2,1H3
InChIKeyMQNJWVWSOZVPGR-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.02
Rot. Bonds6

About N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 166418745) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID166418745
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1csc(CC)n1)c1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-19-22-16(14-28-19)13-24(20(26)4-2)17-7-5-15(6-8-17)21(27)23-11-9-18(25)10-12-23/h4-8,14,18,25H,2-3,9-13H2,1H3
InChIKeyMQNJWVWSOZVPGR-UHFFFAOYSA-N
XLogP3.02
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.02
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

[4-[(2-ethyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 47619089
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030131
(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154920153
(4-cyclohexylpiperazin-1-yl)-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methanone
CID 53037663
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 111520388
cyclopropyl-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]methanone
CID 79096916
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
(2-ethyl-1,3-thiazol-4-yl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 35603787
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(4-ethylphenyl)methanone;hydrochloride
CID 119729984
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 119783247
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 20933897
N-(4-fluorophenyl)-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]cyclopropanecarboxamide
CID 24988580

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide (CID 166418745) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)N(Cc1csc(CC)n1)c1ccc(C(=O)N2CCC(O)CC2)cc1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is MQNJWVWSOZVPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-19-22-16(14-28-19)13-24(20(26)4-2)17-7-5-15(6-8-17)21(27)23-11-9-18(25)10-12-23/h4-8,14,18,25H,2-3,9-13H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166418745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).