3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide

C12H20ClN3OS — CID 106917386

IUPAC3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide
SMILESCCC(c1nc(CCl)cs1)N(C)CCC(=O)NC
InChIInChI=1S/C12H20ClN3OS/c1-4-10(12-15-9(7-13)8-18-12)16(3)6-5-11(17)14-2/h8,10H,4-7H2,1-3H3,(H,14,17)
InChIKeyNIBSMPSRMJSBKY-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.40
Rot. Bonds7

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

3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide (PubChem CID 106917386) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide
PubChem CID106917386
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide
SMILESCCC(c1nc(CCl)cs1)N(C)CCC(=O)NC
InChIInChI=1S/C12H20ClN3OS/c1-4-10(12-15-9(7-13)8-18-12)16(3)6-5-11(17)14-2/h8,10H,4-7H2,1-3H3,(H,14,17)
InChIKeyNIBSMPSRMJSBKY-UHFFFAOYSA-N
XLogP2.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide (CID 106917386) is 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide is CCC(c1nc(CCl)cs1)N(C)CCC(=O)NC.
What is the InChIKey of 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide?
The InChIKey is NIBSMPSRMJSBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-4-10(12-15-9(7-13)8-18-12)16(3)6-5-11(17)14-2/h8,10H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide?
3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide has a molecular weight of 289.83 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 106917386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).