4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

C17H24N4O2S — CID 3834876

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(CN2CCCN(C(=O)NCCc3cccs3)CC2)no1
InChIInChI=1S/C17H24N4O2S/c1-14-12-15(19-23-14)13-20-7-3-8-21(10-9-20)17(22)18-6-5-16-4-2-11-24-16/h2,4,11-12H,3,5-10,13H2,1H3,(H,18,22)
InChIKeyNHYGLLWTLRGUJP-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.50
Rot. Bonds5

About 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 3834876) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID3834876
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(CN2CCCN(C(=O)NCCc3cccs3)CC2)no1
InChIInChI=1S/C17H24N4O2S/c1-14-12-15(19-23-14)13-20-7-3-8-21(10-9-20)17(22)18-6-5-16-4-2-11-24-16/h2,4,11-12H,3,5-10,13H2,1H3,(H,18,22)
InChIKeyNHYGLLWTLRGUJP-UHFFFAOYSA-N
XLogP2.50
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboxamide
CID 51084464
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(2S)-2-pyrrolidin-1-ylpropyl]piperazine-1-carboxamide
CID 95134415
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62822735
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 49130402
2-(4-acetyl-1,4-diazepan-1-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27133290
5-methyl-N-(2-thiophen-2-ylethyl)-1,2-oxazole-3-carboxamide
CID 51072498
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 51084810
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
4-(thiophene-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 121496273

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (CID 3834876) is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is Cc1cc(CN2CCCN(C(=O)NCCc3cccs3)CC2)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NHYGLLWTLRGUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-14-12-15(19-23-14)13-20-7-3-8-21(10-9-20)17(22)18-6-5-16-4-2-11-24-16/h2,4,11-12H,3,5-10,13H2,1H3,(H,18,22).
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).