3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine

C19H17N5O2S — CID 157095147

IUPAC3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
SMILESC=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnncc4c3)o2)c1
InChIInChI=1S/C19H17N5O2S/c1-27(2,25)24-17-5-3-4-16(9-17)23-19-20-12-18(26-19)13-6-7-14-10-21-22-11-15(14)8-13/h3-12H,1H2,2H3,(H,20,23)(H,24,25)
InChIKeyNJXOHYGMXPXFHQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.70
Rot. Bonds5

About 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine

3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine (PubChem CID 157095147) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
PubChem CID157095147
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
SMILESC=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnncc4c3)o2)c1
InChIInChI=1S/C19H17N5O2S/c1-27(2,25)24-17-5-3-4-16(9-17)23-19-20-12-18(26-19)13-6-7-14-10-21-22-11-15(14)8-13/h3-12H,1H2,2H3,(H,20,23)(H,24,25)
InChIKeyNJXOHYGMXPXFHQ-UHFFFAOYSA-N
XLogP3.70
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(1,3-benzoxazol-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472295
N-[3-[[5-(4-pyridin-4-ylphenyl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472294
3-[(5-isoquinolin-6-yl-1,3-oxazol-2-yl)amino]phenol
CID 71060396
4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 162591343
N-(3-ethylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329848
3-N-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzene-1,3-diamine
CID 146018038
4-[2-(3-methoxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 166108179
methyl 3-(2-anilino-1,3-oxazol-5-yl)benzoate
CID 139441240
[3-[2-(3-fluoroanilino)-1,3-oxazol-5-yl]phenyl]methanediol
CID 139441363
1-N-[5-(3H-benzimidazol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1,3-benzothiazol-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1,3-benzoxazol-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-(5-imidazo[1,2-a]pyrazin-3-yl-1,3-oxazol-2-yl)-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;1-N-[5-(1H-indol-5-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(2,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]benzene-1,3-diamine;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(4-pyridin-4-ylphenyl)-1,3-oxazol-2-yl]benzene-1,3-diamine
CID 159565610
4-[2-(3,4-dimethylanilino)-1,3-oxazol-5-yl]benzamide
CID 166108152
3-[2-(4-hydroxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 46880468

Frequently Asked Questions

What is the IUPAC name of 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine (CID 157095147) is 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnncc4c3)o2)c1.
What is the InChIKey of 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine?
The InChIKey is NJXOHYGMXPXFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-27(2,25)24-17-5-3-4-16(9-17)23-19-20-12-18(26-19)13-6-7-14-10-21-22-11-15(14)8-13/h3-12H,1H2,2H3,(H,20,23)(H,24,25).
What are the key properties of 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine?
3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine has a molecular weight of 379.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 157095147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).