5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole

C12H16N4OS — CID 43162484

IUPAC5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CN3CCCNCC3)n2)c1
InChIInChI=1S/C12H16N4OS/c1-3-10(18-8-1)12-14-11(17-15-12)9-16-6-2-4-13-5-7-16/h1,3,8,13H,2,4-7,9H2
InChIKeyPNICAIXKBPWRBG-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.59
Rot. Bonds3

About 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole

5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 43162484) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID43162484
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1csc(-c2noc(CN3CCCNCC3)n2)c1
InChIInChI=1S/C12H16N4OS/c1-3-10(18-8-1)12-14-11(17-15-12)9-16-6-2-4-13-5-7-16/h1,3,8,13H,2,4-7,9H2
InChIKeyPNICAIXKBPWRBG-UHFFFAOYSA-N
XLogP1.59
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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

Launch Full Analysis

Related Compounds

5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120847602
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 82713468
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119916503
3-propan-2-yl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 43048660
5-[(2,2-dimethylpiperazin-1-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 65462979
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607
1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085444
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
piperidin-2-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839823
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 25377720

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole (CID 43162484) is 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole is c1csc(-c2noc(CN3CCCNCC3)n2)c1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is PNICAIXKBPWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-10(18-8-1)12-14-11(17-15-12)9-16-6-2-4-13-5-7-16/h1,3,8,13H,2,4-7,9H2.
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole?
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 264.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 43162484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).