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

C20H23N5O2S — CID 53182185

IUPAC[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-14(2)17-22-19(27-23-17)15-6-3-8-21-18(15)24-9-5-10-25(12-11-24)20(26)16-7-4-13-28-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyCSHINKOMCFMNQI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.67
Rot. Bonds4

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

[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 53182185) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID53182185
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)c1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C20H23N5O2S/c1-14(2)17-22-19(27-23-17)15-6-3-8-21-18(15)24-9-5-10-25(12-11-24)20(26)16-7-4-13-28-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyCSHINKOMCFMNQI-UHFFFAOYSA-N
XLogP3.67
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 53182185) is [4-[3-(3-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is CSHINKOMCFMNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(2)17-22-19(27-23-17)15-6-3-8-21-18(15)24-9-5-10-25(12-11-24)20(26)16-7-4-13-28-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3.
What are the key properties of [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-[3-(3-propan-2-yl-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 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53182185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).