2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

C13H20ClN3OS — CID 63275198

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
SMILESCN1CCC(CN(C)C(=O)Cc2nc(CCl)cs2)C1
InChIInChI=1S/C13H20ClN3OS/c1-16-4-3-10(7-16)8-17(2)13(18)5-12-15-11(6-14)9-19-12/h9-10H,3-8H2,1-2H3
InChIKeyNZKOQGIMWYMZKL-UHFFFAOYSA-N
MW301.84 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 63275198) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
PubChem CID63275198
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
SMILESCN1CCC(CN(C)C(=O)Cc2nc(CCl)cs2)C1
InChIInChI=1S/C13H20ClN3OS/c1-16-4-3-10(7-16)8-17(2)13(18)5-12-15-11(6-14)9-19-12/h9-10H,3-8H2,1-2H3
InChIKeyNZKOQGIMWYMZKL-UHFFFAOYSA-N
XLogP1.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide (CID 63275198) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide is CN1CCC(CN(C)C(=O)Cc2nc(CCl)cs2)C1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is NZKOQGIMWYMZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-16-4-3-10(7-16)8-17(2)13(18)5-12-15-11(6-14)9-19-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 301.84 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 63275198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).