N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide

C18H14ClFN4O3S — CID 123368148

IUPACN-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2c(O)c3n(c2=S)CCOC3)c(Cl)c1)c1cccc(F)n1
InChIInChI=1S/C18H14ClFN4O3S/c19-11-8-10(21-16(25)12-2-1-3-15(20)22-12)4-5-13(11)24-17(26)14-9-27-7-6-23(14)18(24)28/h1-5,8,26H,6-7,9H2,(H,21,25)
InChIKeyZECYMZGIKKCCJB-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.68
Rot. Bonds3

About N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide

N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide (PubChem CID 123368148) has the molecular formula C18H14ClFN4O3S and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide
PubChem CID123368148
Molecular FormulaC18H14ClFN4O3S
Molecular Weight420.85 g/mol
Exact Mass420.05
IUPAC NameN-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide
SMILESO=C(Nc1ccc(-n2c(O)c3n(c2=S)CCOC3)c(Cl)c1)c1cccc(F)n1
InChIInChI=1S/C18H14ClFN4O3S/c19-11-8-10(21-16(25)12-2-1-3-15(20)22-12)4-5-13(11)24-17(26)14-9-27-7-6-23(14)18(24)28/h1-5,8,26H,6-7,9H2,(H,21,25)
InChIKeyZECYMZGIKKCCJB-UHFFFAOYSA-N
XLogP3.68
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-yl)-6-fluoropyridine-2-carboxamide
CID 115497334
N-[4-(7-acetyl-1-hydroxy-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-2-yl)-3-chlorophenyl]pyridine-2-carboxamide
CID 123199220
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-6-fluoropyridine-2-carboxamide
CID 115497158
N-[3-(1,3-dioxolan-2-yl)phenyl]-6-fluoropyridine-2-carboxamide
CID 106911689
3-bromo-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 1114261
N-(4-chloro-2-fluorophenyl)-6-fluoropyridine-2-carboxamide
CID 113323409
N-(3-chloro-4-methoxyphenyl)-6-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109096074
6-fluoro-N-[4-(methylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 115497027
6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 115497606
6-N-(3-chloro-4-methylphenyl)-2-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100769
N-(3-chloro-4-morpholin-4-ylphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 46249483
2-chloro-6-[(6-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 115496435

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide (CID 123368148) is N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide is O=C(Nc1ccc(-n2c(O)c3n(c2=S)CCOC3)c(Cl)c1)c1cccc(F)n1.
What is the InChIKey of N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide?
The InChIKey is ZECYMZGIKKCCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S/c19-11-8-10(21-16(25)12-2-1-3-15(20)22-12)4-5-13(11)24-17(26)14-9-27-7-6-23(14)18(24)28/h1-5,8,26H,6-7,9H2,(H,21,25).
What are the key properties of N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide?
N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-hydroxy-3-sulfanylidene-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-2-yl)phenyl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123368148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).