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

C19H27F4N7S — CID 159103460

IUPAC2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;methane
SMILESC.Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F4N7S.CH4/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;/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1H4
InChIKeyKDOQUFZAHOLPET-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.31
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;methane

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;methane (PubChem CID 159103460) has the molecular formula C19H27F4N7S and a molecular weight of 461.53 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;methane.

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;methane
PubChem CID159103460
Molecular FormulaC19H27F4N7S
Molecular Weight461.53 g/mol
Exact Mass461.20
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;methane
SMILESC.Cc1nsc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F4N7S.CH4/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;/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1H4
InChIKeyKDOQUFZAHOLPET-UHFFFAOYSA-N
XLogP5.31
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine
CID 117817331
2-N,2-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine
CID 117799118
6-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3-dihydro-1,3,5-triazin-4-amine
CID 136981905
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
2-N-(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine
CID 175495132
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304492
N-(2-piperidin-1-ylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304779
N-(1-piperidin-1-ylpropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304839
N-(piperidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305310
N-methyl-1-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]methanamine
CID 107305334
N-methyl-N-piperidin-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305350
N-piperidin-3-yl-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305351

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;methane?
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;methane (CID 159103460) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is KDOQUFZAHOLPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N7S.CH4/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;/h11-12H,2-9H2,1H3,(H2,24,25,26,27,28);1H4.
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;methane?
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,5-triazine-2,4-diamine;methane has a molecular weight of 461.53 g/mol, XLogP of 5.31, 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;methane is sourced from PubChem (CID 159103460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).