1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine

C17H15N5OS — CID 155328492

IUPAC1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine
SMILESCSNc1cccc(Nc2ncc(-c3ccc4[nH]ncc4c3)o2)c1
InChIInChI=1S/C17H15N5OS/c1-24-22-14-4-2-3-13(8-14)20-17-18-10-16(23-17)11-5-6-15-12(7-11)9-19-21-15/h2-10,22H,1H3,(H,18,20)(H,19,21)
InChIKeyYUNSDHTUJACNEJ-UHFFFAOYSA-N
MW337.41 g/mol
LogP4.65
Rot. Bonds5

About 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine

1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine (PubChem CID 155328492) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine
PubChem CID155328492
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine
SMILESCSNc1cccc(Nc2ncc(-c3ccc4[nH]ncc4c3)o2)c1
InChIInChI=1S/C17H15N5OS/c1-24-22-14-4-2-3-13(8-14)20-17-18-10-16(23-17)11-5-6-15-12(7-11)9-19-21-15/h2-10,22H,1H3,(H,18,20)(H,19,21)
InChIKeyYUNSDHTUJACNEJ-UHFFFAOYSA-N
XLogP4.65
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine?
The IUPAC name of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine (CID 155328492) is 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine is CSNc1cccc(Nc2ncc(-c3ccc4[nH]ncc4c3)o2)c1.
What is the InChIKey of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine?
The InChIKey is YUNSDHTUJACNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-24-22-14-4-2-3-13(8-14)20-17-18-10-16(23-17)11-5-6-15-12(7-11)9-19-21-15/h2-10,22H,1H3,(H,18,20)(H,19,21).
What are the key properties of 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine?
1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine has a molecular weight of 337.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(1H-indazol-5-yl)-1,3-oxazol-2-yl]-3-N-methylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 155328492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).