5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide

C21H27N5O2S — CID 98065500

IUPAC5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n[nH]1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)17-10-16(23-24-17)18(27)22-11-13-4-6-14(7-5-13)19-25-26-20(28-19)15-8-9-29-12-15/h8-10,12-14H,4-7,11H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyLONBHTQXOKLYOA-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.52
Rot. Bonds5

About 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 98065500) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID98065500
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n[nH]1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)17-10-16(23-24-17)18(27)22-11-13-4-6-14(7-5-13)19-25-26-20(28-19)15-8-9-29-12-15/h8-10,12-14H,4-7,11H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyLONBHTQXOKLYOA-UHFFFAOYSA-N
XLogP4.52
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide (CID 98065500) is 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NCC2CCC(c3nnc(-c4ccsc4)o3)CC2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is LONBHTQXOKLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-21(2,3)17-10-16(23-24-17)18(27)22-11-13-4-6-14(7-5-13)19-25-26-20(28-19)15-8-9-29-12-15/h8-10,12-14H,4-7,11H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 98065500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).