1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide

C21H25N3O4S2 — CID 39951775

IUPAC1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(C(=O)C1CCN(C(C)=O)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C21H25N3O4S2/c1-4-11-24(20(26)17-9-12-23(13-10-17)15(2)25)21-22-19(14-29-21)16-5-7-18(8-6-16)30(3,27)28/h4-8,14,17H,1,9-13H2,2-3H3
InChIKeyPEMZYPVSCNIYNH-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.99
Rot. Bonds6

About 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide

1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 39951775) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID39951775
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(C(=O)C1CCN(C(C)=O)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C21H25N3O4S2/c1-4-11-24(20(26)17-9-12-23(13-10-17)15(2)25)21-22-19(14-29-21)16-5-7-18(8-6-16)30(3,27)28/h4-8,14,17H,1,9-13H2,2-3H3
InChIKeyPEMZYPVSCNIYNH-UHFFFAOYSA-N
XLogP2.99
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(2,2-dimethylpropanoyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 33337361
2-(2,4-dimethylquinolin-3-yl)-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 17425049
1-benzyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpyrrolidine-3-carboxamide
CID 18079930
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 43062783
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitro-N-prop-2-enylcyclopropane-1-carboxamide
CID 55772503
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CID 98180033
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26706020
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 90921896
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 41169254

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide (CID 39951775) is 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(C(=O)C1CCN(C(C)=O)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1.
What is the InChIKey of 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is PEMZYPVSCNIYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-4-11-24(20(26)17-9-12-23(13-10-17)15(2)25)21-22-19(14-29-21)16-5-7-18(8-6-16)30(3,27)28/h4-8,14,17H,1,9-13H2,2-3H3.
What are the key properties of 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide?
1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 39951775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).