N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C18H17F2N5O2S — CID 24791231

IUPACN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1
InChIInChI=1S/C18H17F2N5O2S/c1-10-23-24-18(27-10)28-9-17(26)22-15-3-2-4-16-14(15)8-21-25(16)13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,22,26)
InChIKeyBZRNMICASCUMLA-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.13
Rot. Bonds5

About N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 24791231) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID24791231
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1
InChIInChI=1S/C18H17F2N5O2S/c1-10-23-24-18(27-10)28-9-17(26)22-15-3-2-4-16-14(15)8-21-25(16)13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,22,26)
InChIKeyBZRNMICASCUMLA-UHFFFAOYSA-N
XLogP3.13
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 24791231) is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BZRNMICASCUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-10-23-24-18(27-10)28-9-17(26)22-15-3-2-4-16-14(15)8-21-25(16)13-6-11(19)5-12(20)7-13/h5-8,15H,2-4,9H2,1H3,(H,22,26).
What are the key properties of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 405.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 24791231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).