2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole

C21H25N5O4S — CID 87050177

IUPAC2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(-c2cccnc2N2CCN(S(=O)(=O)c3cccc(OC)c3)CC2)o1
InChIInChI=1S/C21H25N5O4S/c1-3-6-19-23-24-21(30-19)18-9-5-10-22-20(18)25-11-13-26(14-12-25)31(27,28)17-8-4-7-16(15-17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyDKVRJTAMCWLQFM-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.60
Rot. Bonds7

About 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole

2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 87050177) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole
PubChem CID87050177
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(-c2cccnc2N2CCN(S(=O)(=O)c3cccc(OC)c3)CC2)o1
InChIInChI=1S/C21H25N5O4S/c1-3-6-19-23-24-21(30-19)18-9-5-10-22-20(18)25-11-13-26(14-12-25)31(27,28)17-8-4-7-16(15-17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyDKVRJTAMCWLQFM-UHFFFAOYSA-N
XLogP2.60
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole (CID 87050177) is 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(-c2cccnc2N2CCN(S(=O)(=O)c3cccc(OC)c3)CC2)o1.
What is the InChIKey of 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is DKVRJTAMCWLQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-6-19-23-24-21(30-19)18-9-5-10-22-20(18)25-11-13-26(14-12-25)31(27,28)17-8-4-7-16(15-17)29-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3.
What are the key properties of 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole?
2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 443.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 87050177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).