3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

C18H29N3O3S — CID 71801843

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H29N3O3S/c1-14-17(15(2)24-19-14)4-5-18(22)21-6-3-11-25-13-16(21)12-20-7-9-23-10-8-20/h16H,3-13H2,1-2H3
InChIKeyYNKJOKKPYVSTRE-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.89
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 71801843) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID71801843
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H29N3O3S/c1-14-17(15(2)24-19-14)4-5-18(22)21-6-3-11-25-13-16(21)12-20-7-9-23-10-8-20/h16H,3-13H2,1-2H3
InChIKeyYNKJOKKPYVSTRE-UHFFFAOYSA-N
XLogP1.89
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one 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 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one (CID 71801843) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is YNKJOKKPYVSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-14-17(15(2)24-19-14)4-5-18(22)21-6-3-11-25-13-16(21)12-20-7-9-23-10-8-20/h16H,3-13H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 367.52 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 71801843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).