2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone

C13H20ClN3OS — CID 62888189

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)CC1CCCN1C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H20ClN3OS/c1-16(2)8-11-4-3-5-17(11)13(18)6-12-15-10(7-14)9-19-12/h9,11H,3-8H2,1-2H3
InChIKeySKWJNXDVGDHEAC-UHFFFAOYSA-N
MW301.84 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 62888189) 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]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
PubChem CID62888189
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)CC1CCCN1C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C13H20ClN3OS/c1-16(2)8-11-4-3-5-17(11)13(18)6-12-15-10(7-14)9-19-12/h9,11H,3-8H2,1-2H3
InChIKeySKWJNXDVGDHEAC-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62890368
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740437
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62888535
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63978263
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594475
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114799150
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198
[3-chloro-6-(methylamino)-2-pyridinyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62890107
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone (CID 62888189) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone is CN(C)CC1CCCN1C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SKWJNXDVGDHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-16(2)8-11-4-3-5-17(11)13(18)6-12-15-10(7-14)9-19-12/h9,11H,3-8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 301.84 g/mol, XLogP of 1.98, 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]-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62888189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).