6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

C21H28N8O3S — CID 56942420

IUPAC6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCC(C)S(=O)(=O)N1CCC(c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1
InChIInChI=1S/C21H28N8O3S/c1-4-14(2)33(30,31)29-12-10-15(11-13-29)19-23-18(27-32-19)17-24-20(22)26-21(25-17)28(3)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyXDTBJNMQQVEHKA-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.58
Rot. Bonds7

About 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 56942420) has the molecular formula C21H28N8O3S and a molecular weight of 472.58 g/mol. Its IUPAC name is 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID56942420
Molecular FormulaC21H28N8O3S
Molecular Weight472.58 g/mol
Exact Mass472.20
IUPAC Name6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCC(C)S(=O)(=O)N1CCC(c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1
InChIInChI=1S/C21H28N8O3S/c1-4-14(2)33(30,31)29-12-10-15(11-13-29)19-23-18(27-32-19)17-24-20(22)26-21(25-17)28(3)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H2,22,24,25,26)
InChIKeyXDTBJNMQQVEHKA-UHFFFAOYSA-N
XLogP2.58
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66803239
2-N-methyl-2-N-phenyl-6-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 66802904
6-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 66803026
2-N-methyl-6-[5-(4-phenoxypiperidin-1-yl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66802977
[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 56941985
methyl 3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-cyclopropylpyridine-2-carboxylate
CID 66802970
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-butan-2-yl-1,2,4-oxadiazole
CID 56728016
N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine
CID 123317031
2-N-methyl-6-[5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 66802718
[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate
CID 140664777
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
2-N-methyl-2-N-phenyl-6-[5-[6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
CID 66803426

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 56942420) is 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is CCC(C)S(=O)(=O)N1CCC(c2nc(-c3nc(N)nc(N(C)c4ccccc4)n3)no2)CC1.
What is the InChIKey of 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XDTBJNMQQVEHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S/c1-4-14(2)33(30,31)29-12-10-15(11-13-29)19-23-18(27-32-19)17-24-20(22)26-21(25-17)28(3)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 472.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-butan-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56942420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).