N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide

C24H29N3O3S — CID 3227543

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
SMILESCc1cccc(C)c1N(C(=O)C1CSC(=O)C1)C(C(=O)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C24H29N3O3S/c1-15-9-8-10-16(2)20(15)27(23(30)17-13-19(28)31-14-17)21(18-11-6-7-12-25-18)22(29)26-24(3,4)5/h6-12,17,21H,13-14H2,1-5H3,(H,26,29)
InChIKeyGPGRSOPVSJIYNL-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.97
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide (PubChem CID 3227543) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
PubChem CID3227543
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
SMILESCc1cccc(C)c1N(C(=O)C1CSC(=O)C1)C(C(=O)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C24H29N3O3S/c1-15-9-8-10-16(2)20(15)27(23(30)17-13-19(28)31-14-17)21(18-11-6-7-12-25-18)22(29)26-24(3,4)5/h6-12,17,21H,13-14H2,1-5H3,(H,26,29)
InChIKeyGPGRSOPVSJIYNL-UHFFFAOYSA-N
XLogP3.97
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
CID 43817243
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)-5-oxothiolane-3-carboxamide
CID 645293
(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide
CID 1431452
N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide
CID 3227547
N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-cyclopentyl-5-oxothiolane-3-carboxamide
CID 3227555
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3798285
N-tert-butyl-2-phenyl-2-pyridin-2-ylacetamide
CID 110373379
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 3222430
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
5-(tert-butylamino)-5-oxo-4-pyridin-2-ylpentanoic acid
CID 112517228
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-6-chloro-N-cyclopentylpyridine-3-carboxamide
CID 3231056
N-[2-(N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-2,6-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317813

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide (CID 3227543) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide is Cc1cccc(C)c1N(C(=O)C1CSC(=O)C1)C(C(=O)NC(C)(C)C)c1ccccn1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is GPGRSOPVSJIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-15-9-8-10-16(2)20(15)27(23(30)17-13-19(28)31-14-17)21(18-11-6-7-12-25-18)22(29)26-24(3,4)5/h6-12,17,21H,13-14H2,1-5H3,(H,26,29).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3227543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).