4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

C28H29N5O3 — CID 51136881

IUPAC4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)cn2)cc1
InChIInChI=1S/C28H29N5O3/c1-35-23-14-11-21(12-15-23)27(34)30-25-16-13-22(19-29-25)26-31-28(36-32-26)24-10-6-18-33(24)17-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1H3,(H,29,30,34)/t24-/m0/s1
InChIKeyBBPTVCJUWVRAAX-DEOSSOPVSA-N
MW483.57 g/mol
LogP5.16
Rot. Bonds9

About 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136881) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
PubChem CID51136881
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)cn2)cc1
InChIInChI=1S/C28H29N5O3/c1-35-23-14-11-21(12-15-23)27(34)30-25-16-13-22(19-29-25)26-31-28(36-32-26)24-10-6-18-33(24)17-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1H3,(H,29,30,34)/t24-/m0/s1
InChIKeyBBPTVCJUWVRAAX-DEOSSOPVSA-N
XLogP5.16
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136881) is 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)cn2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is BBPTVCJUWVRAAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-35-23-14-11-21(12-15-23)27(34)30-25-16-13-22(19-29-25)26-31-28(36-32-26)24-10-6-18-33(24)17-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-16,19,24H,5-6,9-10,17-18H2,1H3,(H,29,30,34)/t24-/m0/s1.
What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).