S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate

C17H25N3O4S2 — CID 24772208

IUPACS-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate
SMILESCC(=O)SCCCCCC(=O)Nc1nc(C)c(C(=O)N2CCOCC2)s1
InChIInChI=1S/C17H25N3O4S2/c1-12-15(16(23)20-7-9-24-10-8-20)26-17(18-12)19-14(22)6-4-3-5-11-25-13(2)21/h3-11H2,1-2H3,(H,18,19,22)
InChIKeyOTOFDJJSEVFILT-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.70
Rot. Bonds8

About S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate

S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate (PubChem CID 24772208) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate
PubChem CID24772208
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC NameS-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate
SMILESCC(=O)SCCCCCC(=O)Nc1nc(C)c(C(=O)N2CCOCC2)s1
InChIInChI=1S/C17H25N3O4S2/c1-12-15(16(23)20-7-9-24-10-8-20)26-17(18-12)19-14(22)6-4-3-5-11-25-13(2)21/h3-11H2,1-2H3,(H,18,19,22)
InChIKeyOTOFDJJSEVFILT-UHFFFAOYSA-N
XLogP2.70
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate 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 S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate?
The IUPAC name of S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate (CID 24772208) is S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate.
What is the SMILES notation for S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate?
The canonical SMILES for S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate is CC(=O)SCCCCCC(=O)Nc1nc(C)c(C(=O)N2CCOCC2)s1.
What is the InChIKey of S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate?
The InChIKey is OTOFDJJSEVFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-12-15(16(23)20-7-9-24-10-8-20)26-17(18-12)19-14(22)6-4-3-5-11-25-13(2)21/h3-11H2,1-2H3,(H,18,19,22).
What are the key properties of S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate?
S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate has a molecular weight of 399.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] ethanethioate is sourced from PubChem (CID 24772208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).