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

C19H21N5O2S — CID 53182146

IUPAC[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-2-16-21-18(26-22-16)14-6-3-8-20-17(14)23-9-5-10-24(12-11-23)19(25)15-7-4-13-27-15/h3-4,6-8,13H,2,5,9-12H2,1H3
InChIKeyGUSPBJFXDUYNKF-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.11
Rot. Bonds4

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

[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 53182146) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID53182146
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C19H21N5O2S/c1-2-16-21-18(26-22-16)14-6-3-8-20-17(14)23-9-5-10-24(12-11-23)19(25)15-7-4-13-27-15/h3-4,6-8,13H,2,5,9-12H2,1H3
InChIKeyGUSPBJFXDUYNKF-UHFFFAOYSA-N
XLogP3.11
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 53182146) is [4-[3-(3-ethyl-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-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is CCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GUSPBJFXDUYNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-2-16-21-18(26-22-16)14-6-3-8-20-17(14)23-9-5-10-24(12-11-23)19(25)15-7-4-13-27-15/h3-4,6-8,13H,2,5,9-12H2,1H3.
What are the key properties of [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 383.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).