N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H20N2O2S — CID 87020647

IUPACN-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCOCc1ccccc1CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C17H20N2O2S/c1-2-10-21-12-14-7-4-3-6-13(14)11-19-16(20)15-8-5-9-18-17(15)22/h3-9H,2,10-12H2,1H3,(H,18,22)(H,19,20)
InChIKeyZDLOUJMQLMFNOM-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.60
Rot. Bonds7

About N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 87020647) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID87020647
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCOCc1ccccc1CNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C17H20N2O2S/c1-2-10-21-12-14-7-4-3-6-13(14)11-19-16(20)15-8-5-9-18-17(15)22/h3-9H,2,10-12H2,1H3,(H,18,22)(H,19,20)
InChIKeyZDLOUJMQLMFNOM-UHFFFAOYSA-N
XLogP3.60
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167775
2-amino-N-[[2-(propoxymethyl)phenyl]methyl]benzamide;hydrochloride
CID 119944739
2-propan-2-yloxy-N-[[2-(propoxymethyl)phenyl]methyl]benzamide
CID 86893973
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 60513558
N-[[2-(propoxymethyl)phenyl]methyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 87006475
N-[2-(2-ethylanilino)-2-oxoethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43046467
1-(3-methoxypropyl)-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 86999004
N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167697
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
CID 119734224
2-amino-3-methoxy-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120986491
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
4-amino-N-[[2-(propoxymethyl)phenyl]methyl]pentanamide
CID 120560690

Frequently Asked Questions

What is the IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 87020647) is N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCOCc1ccccc1CNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is ZDLOUJMQLMFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-2-10-21-12-14-7-4-3-6-13(14)11-19-16(20)15-8-5-9-18-17(15)22/h3-9H,2,10-12H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 87020647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).