5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C20H27N7O2 — CID 58097105

IUPAC5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=O)o3)CCNCC2)n1
InChIInChI=1S/C20H27N7O2/c1-19(2,3)27-16(7-10-22-27)24-15-6-4-5-14(23-15)13-20(8-11-21-12-9-20)17-25-26-18(28)29-17/h4-7,10,21H,8-9,11-13H2,1-3H3,(H,23,24)(H,26,28)
InChIKeyNNMGRPBIQUDMJE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.32
Rot. Bonds5

About 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 58097105) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID58097105
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=O)o3)CCNCC2)n1
InChIInChI=1S/C20H27N7O2/c1-19(2,3)27-16(7-10-22-27)24-15-6-4-5-14(23-15)13-20(8-11-21-12-9-20)17-25-26-18(28)29-17/h4-7,10,21H,8-9,11-13H2,1-3H3,(H,23,24)(H,26,28)
InChIKeyNNMGRPBIQUDMJE-UHFFFAOYSA-N
XLogP2.32
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 58097105) is 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)n1nccc1Nc1cccc(CC2(c3n[nH]c(=O)o3)CCNCC2)n1.
What is the InChIKey of 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is NNMGRPBIQUDMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-19(2,3)27-16(7-10-22-27)24-15-6-4-5-14(23-15)13-20(8-11-21-12-9-20)17-25-26-18(28)29-17/h4-7,10,21H,8-9,11-13H2,1-3H3,(H,23,24)(H,26,28).
What are the key properties of 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[6-[(2-tert-butylpyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 58097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).