2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane

C36H47N5O6S2 — CID 159209767

IUPAC2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane
SMILESC1CO1.CCN(CC)CC.O=C(NO)c1cccnc1SCc1ccccc1.O=C(NOCCO)c1cccnc1SCc1ccccc1
InChIInChI=1S/C15H16N2O3S.C13H12N2O2S.C6H15N.C2H4O/c18-9-10-20-17-14(19)13-7-4-8-16-15(13)21-11-12-5-2-1-3-6-12;16-12(15-17)11-7-4-8-14-13(11)18-9-10-5-2-1-3-6-10;1-4-7(5-2)6-3;1-2-3-1/h1-8,18H,9-11H2,(H,17,19);1-8,17H,9H2,(H,15,16);4-6H2,1-3H3;1-2H2
InChIKeyKQIPVDXWDVSCFE-UHFFFAOYSA-N
MW709.94 g/mol
LogP5.89
Rot. Bonds14

About 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane

2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane (PubChem CID 159209767) has the molecular formula C36H47N5O6S2 and a molecular weight of 709.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane
PubChem CID159209767
Molecular FormulaC36H47N5O6S2
Molecular Weight709.94 g/mol
Exact Mass709.30
IUPAC Name2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane
SMILESC1CO1.CCN(CC)CC.O=C(NO)c1cccnc1SCc1ccccc1.O=C(NOCCO)c1cccnc1SCc1ccccc1
InChIInChI=1S/C15H16N2O3S.C13H12N2O2S.C6H15N.C2H4O/c18-9-10-20-17-14(19)13-7-4-8-16-15(13)21-11-12-5-2-1-3-6-12;16-12(15-17)11-7-4-8-14-13(11)18-9-10-5-2-1-3-6-10;1-4-7(5-2)6-3;1-2-3-1/h1-8,18H,9-11H2,(H,17,19);1-8,17H,9H2,(H,15,16);4-6H2,1-3H3;1-2H2
InChIKeyKQIPVDXWDVSCFE-UHFFFAOYSA-N
XLogP5.89
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-benzylsulfanyl-3-pyridinyl)-cyclopropylidenemethyl]amino]oxyethanol
CID 89221600
N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
CID 14499997
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 10339739
ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
CID 3336540
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
CID 60543648
2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
CID 10406534
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-propylsulfanylpyridine-3-carboxamide
CID 44760748
2-[(3-bromophenyl)methylsulfanyl]-N-(3-ethoxypropyl)pyridine-3-carboxamide
CID 3683864
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane?
The IUPAC name of 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane (CID 159209767) is 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane?
The canonical SMILES for 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane is C1CO1.CCN(CC)CC.O=C(NO)c1cccnc1SCc1ccccc1.O=C(NOCCO)c1cccnc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane?
The InChIKey is KQIPVDXWDVSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S.C13H12N2O2S.C6H15N.C2H4O/c18-9-10-20-17-14(19)13-7-4-8-16-15(13)21-11-12-5-2-1-3-6-12;16-12(15-17)11-7-4-8-14-13(11)18-9-10-5-2-1-3-6-10;1-4-7(5-2)6-3;1-2-3-1/h1-8,18H,9-11H2,(H,17,19);1-8,17H,9H2,(H,15,16);4-6H2,1-3H3;1-2H2.
What are the key properties of 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane?
2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane has a molecular weight of 709.94 g/mol, XLogP of 5.89, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-hydroxyethoxy)pyridine-3-carboxamide;2-benzylsulfanyl-N-hydroxypyridine-3-carboxamide;N,N-diethylethanamine;oxirane is sourced from PubChem (CID 159209767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).