3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide

C21H27N5O2S — CID 98065498

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n1
InChIInChI=1S/C21H27N5O2S/c1-14-11-15(2)26(25-14)9-7-19(27)22-12-16-3-5-17(6-4-16)20-23-24-21(28-20)18-8-10-29-13-18/h8,10-11,13,16-17H,3-7,9,12H2,1-2H3,(H,22,27)
InChIKeyRGHBARCGZYVMAP-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.09
Rot. Bonds7

About 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide

3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide (PubChem CID 98065498) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
PubChem CID98065498
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide
SMILESCc1cc(C)n(CCC(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n1
InChIInChI=1S/C21H27N5O2S/c1-14-11-15(2)26(25-14)9-7-19(27)22-12-16-3-5-17(6-4-16)20-23-24-21(28-20)18-8-10-29-13-18/h8,10-11,13,16-17H,3-7,9,12H2,1-2H3,(H,22,27)
InChIKeyRGHBARCGZYVMAP-UHFFFAOYSA-N
XLogP4.09
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide (CID 98065498) is 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide is Cc1cc(C)n(CCC(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
The InChIKey is RGHBARCGZYVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14-11-15(2)26(25-14)9-7-19(27)22-12-16-3-5-17(6-4-16)20-23-24-21(28-20)18-8-10-29-13-18/h8,10-11,13,16-17H,3-7,9,12H2,1-2H3,(H,22,27).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide has a molecular weight of 413.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 98065498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).