2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole

C22H31N5O — CID 71536211

IUPAC2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole
SMILESCC(C)CCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1
InChIInChI=1S/C22H31N5O/c1-15(2)9-12-26-13-10-17(11-14-26)21-23-24-22(28-21)20-18-7-5-6-8-19(18)27(25-20)16(3)4/h5-8,15-17H,9-14H2,1-4H3
InChIKeyMTHISTWFYBPNHH-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.89
Rot. Bonds6

About 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole

2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole (PubChem CID 71536211) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole
PubChem CID71536211
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole
SMILESCC(C)CCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1
InChIInChI=1S/C22H31N5O/c1-15(2)9-12-26-13-10-17(11-14-26)21-23-24-22(28-21)20-18-7-5-6-8-19(18)27(25-20)16(3)4/h5-8,15-17H,9-14H2,1-4H3
InChIKeyMTHISTWFYBPNHH-UHFFFAOYSA-N
XLogP4.89
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole (CID 71536211) is 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole is CC(C)CCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.
What is the InChIKey of 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole?
The InChIKey is MTHISTWFYBPNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-15(2)9-12-26-13-10-17(11-14-26)21-23-24-22(28-21)20-18-7-5-6-8-19(18)27(25-20)16(3)4/h5-8,15-17H,9-14H2,1-4H3.
What are the key properties of 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole?
2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole has a molecular weight of 381.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)piperidin-4-yl]-5-(1-propan-2-ylindazol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 71536211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).