1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide

C18H12ClN5O2S2 — CID 43996367

IUPAC1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H12ClN5O2S2/c19-12-5-3-10(4-6-12)9-24-14-11(2-1-7-20-14)8-13(16(24)26)15(25)21-17-22-23-18(27)28-17/h1-8H,9H2,(H,23,27)(H,21,22,25)
InChIKeyQLPMOBDEPFLKGC-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.86
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide

1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 43996367) has the molecular formula C18H12ClN5O2S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide
PubChem CID43996367
Molecular FormulaC18H12ClN5O2S2
Molecular Weight429.91 g/mol
Exact Mass429.01
IUPAC Name1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C18H12ClN5O2S2/c19-12-5-3-10(4-6-12)9-24-14-11(2-1-7-20-14)8-13(16(24)26)15(25)21-17-22-23-18(27)28-17/h1-8H,9H2,(H,23,27)(H,21,22,25)
InChIKeyQLPMOBDEPFLKGC-UHFFFAOYSA-N
XLogP3.86
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-oxo-N-pyrimidin-2-yl-1,8-naphthyridine-3-carboxamide
CID 7621241
N-(4-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996288
1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-phenylphenyl)-1,8-naphthyridine-3-carboxamide
CID 43996302
N-(3-bromophenyl)-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996287
1-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 18582962
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996260
N-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620786
1-[(4-chlorophenyl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 26844238
1-[(4-chlorophenyl)methyl]-N-cycloheptyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7621189
N-butyl-1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7621143
1-[(4-methylphenyl)methyl]-2-oxo-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-1,8-naphthyridine-3-carboxamide
CID 43996050
1-[(4-chlorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996326

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide (CID 43996367) is 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide is O=C(Nc1n[nH]c(=S)s1)c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is QLPMOBDEPFLKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S2/c19-12-5-3-10(4-6-12)9-24-14-11(2-1-7-20-14)8-13(16(24)26)15(25)21-17-22-23-18(27)28-17/h1-8H,9H2,(H,23,27)(H,21,22,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-oxo-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 43996367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).