N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide

C16H24N2O4S — CID 100733843

IUPACN-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide
SMILESCCOC(CNC(=O)c1ccnc(O[C@H]2CCSC2)c1)OCC
InChIInChI=1S/C16H24N2O4S/c1-3-20-15(21-4-2)10-18-16(19)12-5-7-17-14(9-12)22-13-6-8-23-11-13/h5,7,9,13,15H,3-4,6,8,10-11H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyIAOGMFNZOXVEMK-ZDUSSCGKSA-N
MW340.45 g/mol
LogP2.09
Rot. Bonds9

About N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide

N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide (PubChem CID 100733843) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide
PubChem CID100733843
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC NameN-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide
SMILESCCOC(CNC(=O)c1ccnc(O[C@H]2CCSC2)c1)OCC
InChIInChI=1S/C16H24N2O4S/c1-3-20-15(21-4-2)10-18-16(19)12-5-7-17-14(9-12)22-13-6-8-23-11-13/h5,7,9,13,15H,3-4,6,8,10-11H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyIAOGMFNZOXVEMK-ZDUSSCGKSA-N
XLogP2.09
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide (CID 100733843) is N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide is CCOC(CNC(=O)c1ccnc(O[C@H]2CCSC2)c1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide?
The InChIKey is IAOGMFNZOXVEMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-3-20-15(21-4-2)10-18-16(19)12-5-7-17-14(9-12)22-13-6-8-23-11-13/h5,7,9,13,15H,3-4,6,8,10-11H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide?
N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-2-[(3S)-thiolan-3-yl]oxypyridine-4-carboxamide is sourced from PubChem (CID 100733843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).