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

C23H27N3O4S — CID 43817243

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
SMILESCOc1ccccc1N(C(=O)C1CSC(=O)C1)C(C(=O)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)20(16-9-7-8-12-24-16)26(17-10-5-6-11-18(17)30-4)22(29)15-13-19(27)31-14-15/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)
InChIKeyFMBALTXAWSJTKK-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.36
Rot. Bonds6

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

N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide (PubChem CID 43817243) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
PubChem CID43817243
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
SMILESCOc1ccccc1N(C(=O)C1CSC(=O)C1)C(C(=O)NC(C)(C)C)c1ccccn1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)20(16-9-7-8-12-24-16)26(17-10-5-6-11-18(17)30-4)22(29)15-13-19(27)31-14-15/h5-12,15,20H,13-14H2,1-4H3,(H,25,28)
InChIKeyFMBALTXAWSJTKK-UHFFFAOYSA-N
XLogP3.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
CID 3227543
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)-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
(1S)-3-(2-methoxyphenyl)-1-pyridin-2-ylpropan-1-ol
CID 93476587
5-(tert-butylamino)-5-oxo-4-pyridin-2-ylpentanoic acid
CID 112517228
N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25457808
methyl 2-[[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate
CID 75088698

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide (CID 43817243) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide is COc1ccccc1N(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-methoxyphenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is FMBALTXAWSJTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)25-21(28)20(16-9-7-8-12-24-16)26(17-10-5-6-11-18(17)30-4)22(29)15-13-19(27)31-14-15/h5-12,15,20H,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 43817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).