4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C18H20ClN7OS — CID 155212072

IUPAC4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(SCc3ncc(-c4cccc(Cl)c4)o3)n2)CC1
InChIInChI=1S/C18H20ClN7OS/c1-25-5-7-26(8-6-25)17-22-16(20)23-18(24-17)28-11-15-21-10-14(27-15)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11H2,1H3,(H2,20,22,23,24)
InChIKeyYBOREIWIKQZXOZ-UHFFFAOYSA-N
MW417.93 g/mol
LogP2.81
Rot. Bonds5

About 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 155212072) has the molecular formula C18H20ClN7OS and a molecular weight of 417.93 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID155212072
Molecular FormulaC18H20ClN7OS
Molecular Weight417.93 g/mol
Exact Mass417.11
IUPAC Name4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(SCc3ncc(-c4cccc(Cl)c4)o3)n2)CC1
InChIInChI=1S/C18H20ClN7OS/c1-25-5-7-26(8-6-25)17-22-16(20)23-18(24-17)28-11-15-21-10-14(27-15)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11H2,1H3,(H2,20,22,23,24)
InChIKeyYBOREIWIKQZXOZ-UHFFFAOYSA-N
XLogP2.81
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 155212072) is 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(N)nc(SCc3ncc(-c4cccc(Cl)c4)o3)n2)CC1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YBOREIWIKQZXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7OS/c1-25-5-7-26(8-6-25)17-22-16(20)23-18(24-17)28-11-15-21-10-14(27-15)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11H2,1H3,(H2,20,22,23,24).
What are the key properties of 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 417.93 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 155212072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).