2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide

C20H25N3O3S — CID 9490188

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2cccnc2SCC(N)=O)cc1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)14-6-8-15(9-7-14)26-12-11-22-18(25)16-5-4-10-23-19(16)27-13-17(21)24/h4-10H,11-13H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyOXYQFMZCPJMHHQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.77
Rot. Bonds8

About 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide

2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide (PubChem CID 9490188) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
PubChem CID9490188
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2cccnc2SCC(N)=O)cc1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)14-6-8-15(9-7-14)26-12-11-22-18(25)16-5-4-10-23-19(16)27-13-17(21)24/h4-10H,11-13H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyOXYQFMZCPJMHHQ-UHFFFAOYSA-N
XLogP2.77
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-tert-butylphenoxy)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 26126330
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
2-(pyridine-4-carbonylamino)ethyl 2-(4-tert-butylphenoxy)acetate
CID 3405696
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
N-[2-(4-methoxyphenoxy)ethyl]quinoline-8-carboxamide
CID 51232751
N-[2-(4-tert-butylphenoxy)ethyl]furan-3-carboxamide
CID 24532323
N-[2-(4-tert-butylphenoxy)ethyl]-2-chloro-6-fluorobenzamide
CID 39952297
N-[2-(4-tert-butylphenoxy)ethyl]-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168607756

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide (CID 9490188) is 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(OCCNC(=O)c2cccnc2SCC(N)=O)cc1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide?
The InChIKey is OXYQFMZCPJMHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-20(2,3)14-6-8-15(9-7-14)26-12-11-22-18(25)16-5-4-10-23-19(16)27-13-17(21)24/h4-10H,11-13H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 9490188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).