N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21F2N7OS — CID 142415499

IUPACN-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCC(C)(c3cc(C(F)F)n4ncnc4n3)C2)s1
InChIInChI=1S/C18H21F2N7OS/c1-11(28)24-17-21-7-12(29-17)8-26-5-3-4-18(2,9-26)14-6-13(15(19)20)27-16(25-14)22-10-23-27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,21,24,28)
InChIKeyHSBDTJQKCHLLFQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.03
Rot. Bonds5

About N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 142415499) has the molecular formula C18H21F2N7OS and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID142415499
Molecular FormulaC18H21F2N7OS
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC NameN-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCCC(C)(c3cc(C(F)F)n4ncnc4n3)C2)s1
InChIInChI=1S/C18H21F2N7OS/c1-11(28)24-17-21-7-12(29-17)8-26-5-3-4-18(2,9-26)14-6-13(15(19)20)27-16(25-14)22-10-23-27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,21,24,28)
InChIKeyHSBDTJQKCHLLFQ-UHFFFAOYSA-N
XLogP3.03
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 142415499) is N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCCC(C)(c3cc(C(F)F)n4ncnc4n3)C2)s1.
What is the InChIKey of N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HSBDTJQKCHLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7OS/c1-11(28)24-17-21-7-12(29-17)8-26-5-3-4-18(2,9-26)14-6-13(15(19)20)27-16(25-14)22-10-23-27/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,21,24,28).
What are the key properties of N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 142415499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).