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

C18H22N8OS2 — CID 41083750

IUPAC2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(NC[C@H]3CCCO3)s2)n1
InChIInChI=1S/C18H22N8OS2/c1-11-5-2-3-7-13(11)21-16-23-14(22-15(19)24-16)10-28-18-26-25-17(29-18)20-9-12-6-4-8-27-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m1/s1
InChIKeyJNQQQNQDNPLHKR-GFCCVEGCSA-N
MW430.56 g/mol
LogP3.24
Rot. Bonds8

About 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

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 (PubChem CID 41083750) has the molecular formula C18H22N8OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID41083750
Molecular FormulaC18H22N8OS2
Molecular Weight430.56 g/mol
Exact Mass430.14
IUPAC Name2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnc(NC[C@H]3CCCO3)s2)n1
InChIInChI=1S/C18H22N8OS2/c1-11-5-2-3-7-13(11)21-16-23-14(22-15(19)24-16)10-28-18-26-25-17(29-18)20-9-12-6-4-8-27-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m1/s1
InChIKeyJNQQQNQDNPLHKR-GFCCVEGCSA-N
XLogP3.24
TPSA123.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-N-(4-fluorophenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 40988594
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
2-N,2-N-dimethyl-6-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17496145
2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
CID 17415919
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1Nc1nc(N)nc(CSc2nnc(NC[C@H]3CCCO3)s2)n1.
What is the InChIKey of 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?
The InChIKey is JNQQQNQDNPLHKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N8OS2/c1-11-5-2-3-7-13(11)21-16-23-14(22-15(19)24-16)10-28-18-26-25-17(29-18)20-9-12-6-4-8-27-12/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,20,25)(H3,19,21,22,23,24)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41083750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).