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

C12H18ClN3O2S — CID 83096261

IUPAC4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CCCc1nc(CCl)cs1
InChIInChI=1S/C12H18ClN3O2S/c13-6-9-8-19-11(15-9)2-1-3-16-4-5-18-7-10(16)12(14)17/h8,10H,1-7H2,(H2,14,17)
InChIKeyPGCAKAXWSXCYFO-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.00
Rot. Bonds6

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

4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide (PubChem CID 83096261) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide
PubChem CID83096261
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CCCc1nc(CCl)cs1
InChIInChI=1S/C12H18ClN3O2S/c13-6-9-8-19-11(15-9)2-1-3-16-4-5-18-7-10(16)12(14)17/h8,10H,1-7H2,(H2,14,17)
InChIKeyPGCAKAXWSXCYFO-UHFFFAOYSA-N
XLogP1.00
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide?
The IUPAC name of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide (CID 83096261) is 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide.
What is the SMILES notation for 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide?
The canonical SMILES for 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide is NC(=O)C1COCCN1CCCc1nc(CCl)cs1.
What is the InChIKey of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide?
The InChIKey is PGCAKAXWSXCYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c13-6-9-8-19-11(15-9)2-1-3-16-4-5-18-7-10(16)12(14)17/h8,10H,1-7H2,(H2,14,17).
What are the key properties of 4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide?
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]morpholine-3-carboxamide has a molecular weight of 303.81 g/mol, XLogP of 1.00, 6 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]morpholine-3-carboxamide is sourced from PubChem (CID 83096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).