N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane

C29H49F2N7OS — CID 178041172

IUPACN-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane
SMILESCC.CCC.Cc1ccc(C(=O)Nc2cc3ncnn3c(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C24H31F2N7OS.C3H8.C2H6.2H2/c1-17-4-5-18(19(14-17)31-10-12-35(2,3)13-11-31)22(34)29-20-15-21-27-16-28-33(21)23(30-20)32-8-6-24(25,26)7-9-32;1-3-2;1-2;;/h4-5,14-16H,6-13H2,1-3H3,(H,29,34);3H2,1-2H3;1-2H3;2*1H
InChIKeyYAHQSRHGRDXBHG-UHFFFAOYSA-N
MW581.82 g/mol
LogP6.74
Rot. Bonds4

About N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane

N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane (PubChem CID 178041172) has the molecular formula C29H49F2N7OS and a molecular weight of 581.82 g/mol. Its IUPAC name is N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane.

Molecular Properties

Compound NameN-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane
PubChem CID178041172
Molecular FormulaC29H49F2N7OS
Molecular Weight581.82 g/mol
Exact Mass581.37
IUPAC NameN-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane
SMILESCC.CCC.Cc1ccc(C(=O)Nc2cc3ncnn3c(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1.[H][H].[H][H]
InChIInChI=1S/C24H31F2N7OS.C3H8.C2H6.2H2/c1-17-4-5-18(19(14-17)31-10-12-35(2,3)13-11-31)22(34)29-20-15-21-27-16-28-33(21)23(30-20)32-8-6-24(25,26)7-9-32;1-3-2;1-2;;/h4-5,14-16H,6-13H2,1-3H3,(H,29,34);3H2,1-2H3;1-2H3;2*1H
InChIKeyYAHQSRHGRDXBHG-UHFFFAOYSA-N
XLogP6.74
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.82
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane?
The IUPAC name of N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane (CID 178041172) is N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane.
What is the SMILES notation for N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane?
The canonical SMILES for N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane is CC.CCC.Cc1ccc(C(=O)Nc2cc3ncnn3c(N3CCC(F)(F)CC3)n2)c(N2CCS(C)(C)CC2)c1.[H][H].[H][H].
What is the InChIKey of N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane?
The InChIKey is YAHQSRHGRDXBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7OS.C3H8.C2H6.2H2/c1-17-4-5-18(19(14-17)31-10-12-35(2,3)13-11-31)22(34)29-20-15-21-27-16-28-33(21)23(30-20)32-8-6-24(25,26)7-9-32;1-3-2;1-2;;/h4-5,14-16H,6-13H2,1-3H3,(H,29,34);3H2,1-2H3;1-2H3;2*1H.
What are the key properties of N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane?
N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane has a molecular weight of 581.82 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4-difluoropiperidin-1-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-(1,1-dimethyl-1,4-thiazinan-4-yl)-4-methylbenzamide;ethane;molecular hydrogen;propane is sourced from PubChem (CID 178041172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).