[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C20H23N5O2S — CID 53182218

IUPAC[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-2-6-17-22-19(27-23-17)15-7-3-9-21-18(15)24-10-5-11-25(13-12-24)20(26)16-8-4-14-28-16/h3-4,7-9,14H,2,5-6,10-13H2,1H3
InChIKeySYRNPEMYSJUDRI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds5

About [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 53182218) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID53182218
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-2-6-17-22-19(27-23-17)15-7-3-9-21-18(15)24-10-5-11-25(13-12-24)20(26)16-8-4-14-28-16/h3-4,7-9,14H,2,5-6,10-13H2,1H3
InChIKeySYRNPEMYSJUDRI-UHFFFAOYSA-N
XLogP3.50
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 53182218) is [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SYRNPEMYSJUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-6-17-22-19(27-23-17)15-7-3-9-21-18(15)24-10-5-11-25(13-12-24)20(26)16-8-4-14-28-16/h3-4,7-9,14H,2,5-6,10-13H2,1H3.
What are the key properties of [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 397.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).