2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane

C26H43F4N7S — CID 161144369

IUPAC2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane
SMILESC1CCC1.CC.CC.Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F4N7S.C4H8.2C2H6/c1-10-23-14(30-29-10)13-26-15(24-11-2-6-17(19,20)7-3-11)28-16(27-13)25-12-4-8-18(21,22)9-5-12;1-2-4-3-1;2*1-2/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1-4H2;2*1-2H3
InChIKeyUNVWFOFBTYKMRG-UHFFFAOYSA-N
MW561.74 g/mol
LogP8.29
Rot. Bonds5

About 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane (PubChem CID 161144369) has the molecular formula C26H43F4N7S and a molecular weight of 561.74 g/mol. Its IUPAC name is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane.

Molecular Properties

Compound Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane
PubChem CID161144369
Molecular FormulaC26H43F4N7S
Molecular Weight561.74 g/mol
Exact Mass561.32
IUPAC Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane
SMILESC1CCC1.CC.CC.Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F4N7S.C4H8.2C2H6/c1-10-23-14(30-29-10)13-26-15(24-11-2-6-17(19,20)7-3-11)28-16(27-13)25-12-4-8-18(21,22)9-5-12;1-2-4-3-1;2*1-2/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1-4H2;2*1-2H3
InChIKeyUNVWFOFBTYKMRG-UHFFFAOYSA-N
XLogP8.29
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane?
The IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane (CID 161144369) is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane.
What is the SMILES notation for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane?
The canonical SMILES for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane is C1CCC1.CC.CC.Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane?
The InChIKey is UNVWFOFBTYKMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N7S.C4H8.2C2H6/c1-10-23-14(30-29-10)13-26-15(24-11-2-6-17(19,20)7-3-11)28-16(27-13)25-12-4-8-18(21,22)9-5-12;1-2-4-3-1;2*1-2/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1-4H2;2*1-2H3.
What are the key properties of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane?
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane has a molecular weight of 561.74 g/mol, XLogP of 8.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;cyclobutane;ethane is sourced from PubChem (CID 161144369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).