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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 — IUPAC name, SMILES, InChIKey & properties

Name: 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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

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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 (PubChem CID 158434933) has the molecular formula C77H70N20O8S4 and a molecular weight of 1531.81 g/mol. Its IUPAC name is 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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.

Molecular Properties

Compound Name	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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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
PubChem CID	158434933
Molecular Formula	C77H70N20O8S4
Molecular Weight	1531.81 g/mol
Exact Mass	1530.46
IUPAC Name	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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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
SMILES	C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc4ccncc4cn3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc(-c4ccncc4)cc3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cnc4cnccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cnc4cnccn34)o2)c1
InChI	InChI=1S/C22H20N4O2S.2C19H17N5O2S.C17H16N6O2S/c1-29(2,27)26-20-5-3-4-19(14-20)25-22-24-15-21(28-22)18-8-6-16(7-9-18)17-10-12-23-13-11-17;1-27(2,25)24-16-5-3-4-15(9-16)23-19-22-12-18(26-19)17-8-13-6-7-20-10-14(13)11-21-17;1-27(2,25)24-16-5-3-4-15(9-16)23-19-22-12-18(26-19)14-8-13-6-7-20-11-17(13)21-10-14;1-26(2,24)22-13-5-3-4-12(8-13)21-17-20-10-15(25-17)14-9-19-16-11-18-6-7-23(14)16/h3-15H,1H2,2H3,(H,24,25)(H,26,27);2*3-12H,1H2,2H3,(H,22,23)(H,24,25);3-11H,1H2,2H3,(H,20,21)(H,22,24)
InChIKey	HCCNBISAYHSTMV-UHFFFAOYSA-N
XLogP	15.02
TPSA	363.28 Å²
H-Bond Donors	8
H-Bond Acceptors	24
Rotatable Bonds	21
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.81
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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?

The IUPAC name of 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 158434933) is 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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.

What is the SMILES notation for 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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?

The canonical SMILES for 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cc4ccncc4cn3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc(-c4ccncc4)cc3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cnc4cnccc4c3)o2)c1.C=S(C)(=O)Nc1cccc(Nc2ncc(-c3cnc4cnccn34)o2)c1.

What is the InChIKey of 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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?

The InChIKey is HCCNBISAYHSTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S.2C19H17N5O2S.C17H16N6O2S/c1-29(2,27)26-20-5-3-4-19(14-20)25-22-24-15-21(28-22)18-8-6-16(7-9-18)17-10-12-23-13-11-17;1-27(2,25)24-16-5-3-4-15(9-16)23-19-22-12-18(26-19)17-8-13-6-7-20-10-14(13)11-21-17;1-27(2,25)24-16-5-3-4-15(9-16)23-19-22-12-18(26-19)14-8-13-6-7-20-11-17(13)21-10-14;1-26(2,24)22-13-5-3-4-12(8-13)21-17-20-10-15(25-17)14-9-19-16-11-18-6-7-23(14)16/h3-15H,1H2,2H3,(H,24,25)(H,26,27);2*3-12H,1H2,2H3,(H,22,23)(H,24,25);3-11H,1H2,2H3,(H,20,21)(H,22,24).

What are the key properties of 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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?

Where does this data come from?

All data for 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;3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-[5-(1,7-naphthyridin-3-yl)-1,3-oxazol-2-yl]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 is sourced from PubChem (CID 158434933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).