[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine

C19H24N6O3S — CID 155944883

IUPAC[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(c2nc(C(N)c3ccccc3)no2)C1
InChIInChI=1S/C19H24N6O3S/c1-12-17(13(2)23-22-12)29(26,27)25-10-6-9-15(11-25)19-21-18(24-28-19)16(20)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,20H2,1-2H3,(H,22,23)
InChIKeyBFDGWKWNSZDVOK-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.03
Rot. Bonds5

About [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine

[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine (PubChem CID 155944883) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine.

Molecular Properties

Compound Name[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine
PubChem CID155944883
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(c2nc(C(N)c3ccccc3)no2)C1
InChIInChI=1S/C19H24N6O3S/c1-12-17(13(2)23-22-12)29(26,27)25-10-6-9-15(11-25)19-21-18(24-28-19)16(20)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,20H2,1-2H3,(H,22,23)
InChIKeyBFDGWKWNSZDVOK-UHFFFAOYSA-N
XLogP2.03
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine?
The IUPAC name of [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine (CID 155944883) is [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine.
What is the SMILES notation for [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine?
The canonical SMILES for [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(c2nc(C(N)c3ccccc3)no2)C1.
What is the InChIKey of [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine?
The InChIKey is BFDGWKWNSZDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-12-17(13(2)23-22-12)29(26,27)25-10-6-9-15(11-25)19-21-18(24-28-19)16(20)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11,20H2,1-2H3,(H,22,23).
What are the key properties of [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine?
[5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine has a molecular weight of 416.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]-phenylmethanamine is sourced from PubChem (CID 155944883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).