4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide

C14H22ClN3O2S — CID 83104699

IUPAC4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H22ClN3O2S/c1-2-16-14(19)12-9-20-7-6-18(12)5-3-4-13-17-11(8-15)10-21-13/h10,12H,2-9H2,1H3,(H,16,19)
InChIKeyFKCUKAXCTSGQIM-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.65
Rot. Bonds7

About 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide

4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide (PubChem CID 83104699) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide
PubChem CID83104699
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide
SMILESCCNC(=O)C1COCCN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H22ClN3O2S/c1-2-16-14(19)12-9-20-7-6-18(12)5-3-4-13-17-11(8-15)10-21-13/h10,12H,2-9H2,1H3,(H,16,19)
InChIKeyFKCUKAXCTSGQIM-UHFFFAOYSA-N
XLogP1.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide 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 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide?
The IUPAC name of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide (CID 83104699) is 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide?
The canonical SMILES for 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide is CCNC(=O)C1COCCN1CCCc1nc(CCl)cs1.
What is the InChIKey of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide?
The InChIKey is FKCUKAXCTSGQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-2-16-14(19)12-9-20-7-6-18(12)5-3-4-13-17-11(8-15)10-21-13/h10,12H,2-9H2,1H3,(H,16,19).
What are the key properties of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide?
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide has a molecular weight of 331.87 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide is sourced from PubChem (CID 83104699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).