1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

C16H19N3O3S — CID 137343220

IUPAC1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ocnc1C(=O)N1CCCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C16H19N3O3S/c1-12-15(17-11-22-12)16(21)19-5-2-4-18(6-7-19)14(20)9-13-3-8-23-10-13/h3,8,10-11H,2,4-7,9H2,1H3
InChIKeySLKRDUGVNKQANI-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.96
Rot. Bonds3

About 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 137343220) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID137343220
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ocnc1C(=O)N1CCCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C16H19N3O3S/c1-12-15(17-11-22-12)16(21)19-5-2-4-18(6-7-19)14(20)9-13-3-8-23-10-13/h3,8,10-11H,2,4-7,9H2,1H3
InChIKeySLKRDUGVNKQANI-UHFFFAOYSA-N
XLogP1.96
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone 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 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (CID 137343220) is 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is Cc1ocnc1C(=O)N1CCCN(C(=O)Cc2ccsc2)CC1.
What is the InChIKey of 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is SLKRDUGVNKQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-15(17-11-22-12)16(21)19-5-2-4-18(6-7-19)14(20)9-13-3-8-23-10-13/h3,8,10-11H,2,4-7,9H2,1H3.
What are the key properties of 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 333.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 137343220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).