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

C20H17FN4O2S — CID 159004108

IUPAC1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
SMILESC=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnc(F)cc4c3)o2)c1
InChIInChI=1S/C20H17FN4O2S/c1-28(2,26)25-17-5-3-4-16(10-17)24-20-23-12-18(27-20)13-6-7-14-11-22-19(21)9-15(14)8-13/h3-12H,1H2,2H3,(H,23,24)(H,25,26)
InChIKeyQPOWDOVUKXVSGY-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.45
Rot. Bonds5

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

1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (PubChem CID 159004108) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
PubChem CID159004108
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
SMILESC=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnc(F)cc4c3)o2)c1
InChIInChI=1S/C20H17FN4O2S/c1-28(2,26)25-17-5-3-4-16(10-17)24-20-23-12-18(27-20)13-6-7-14-11-22-19(21)9-15(14)8-13/h3-12H,1H2,2H3,(H,23,24)(H,25,26)
InChIKeyQPOWDOVUKXVSGY-UHFFFAOYSA-N
XLogP4.45
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Isoquinolin-6-yl-(5-phenyl-oxazol-2-yl)-amine
CID 9838854
N-(isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]oxazol-2-amine
CID 49799400
1-(2,2-difluoropropyl)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056242
4-[(3-fluoroazetidin-1-yl)methyl]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056576
N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 132056599
4-(dimethylamino)-N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559074
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559080
N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138559110
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559116
(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide
CID 138559121
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559122
N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 138559127

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (CID 159004108) is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnc(F)cc4c3)o2)c1.
What is the InChIKey of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?
The InChIKey is QPOWDOVUKXVSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-28(2,26)25-17-5-3-4-16(10-17)24-20-23-12-18(27-20)13-6-7-14-11-22-19(21)9-15(14)8-13/h3-12H,1H2,2H3,(H,23,24)(H,25,26).
What are the key properties of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine has a molecular weight of 396.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 159004108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).