2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C18H23N8OS+ — CID 8849942

IUPAC2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(C[NH+]3CCCC3)o2)n1
InChIInChI=1S/C18H22N8OS/c1-12-6-2-3-7-13(12)20-17-22-14(21-16(19)23-17)11-28-18-25-24-15(27-18)10-26-8-4-5-9-26/h2-3,6-7H,4-5,8-11H2,1H3,(H3,19,20,21,22,23)/p+1
InChIKeyLPLQYVLLKCPZTG-UHFFFAOYSA-O
MW399.50 g/mol
LogP1.36
Rot. Bonds7

About 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 8849942) has the molecular formula C18H23N8OS+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID8849942
Molecular FormulaC18H23N8OS+
Molecular Weight399.50 g/mol
Exact Mass399.17
IUPAC Name2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(C[NH+]3CCCC3)o2)n1
InChIInChI=1S/C18H22N8OS/c1-12-6-2-3-7-13(12)20-17-22-14(21-16(19)23-17)11-28-18-25-24-15(27-18)10-26-8-4-5-9-26/h2-3,6-7H,4-5,8-11H2,1H3,(H3,19,20,21,22,23)/p+1
InChIKeyLPLQYVLLKCPZTG-UHFFFAOYSA-O
XLogP1.36
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374787
6-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374873
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2606773
6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2317959
6-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8686821
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41083750
2-N-(2-methoxyphenyl)-6-(pyrrolidin-1-ium-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 7230327
2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7891383
6-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 55866773
6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 2565583

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 8849942) is 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nnc(C[NH+]3CCCC3)o2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LPLQYVLLKCPZTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N8OS/c1-12-6-2-3-7-13(12)20-17-22-14(21-16(19)23-17)11-28-18-25-24-15(27-18)10-26-8-4-5-9-26/h2-3,6-7H,4-5,8-11H2,1H3,(H3,19,20,21,22,23)/p+1.
What are the key properties of 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 399.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 8849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).