2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide

C12H19ClN2O2S — CID 107201763

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide
SMILESCN(CCCCCO)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2O2S/c1-15(5-3-2-4-6-16)12(17)7-11-14-10(8-13)9-18-11/h9,16H,2-8H2,1H3
InChIKeyTXTWFBKUXVTCMK-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.05
Rot. Bonds8

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide (PubChem CID 107201763) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide
PubChem CID107201763
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide
SMILESCN(CCCCCO)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H19ClN2O2S/c1-15(5-3-2-4-6-16)12(17)7-11-14-10(8-13)9-18-11/h9,16H,2-8H2,1H3
InChIKeyTXTWFBKUXVTCMK-UHFFFAOYSA-N
XLogP2.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-ethoxyethyl)acetamide
CID 82937845
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61436341
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
CID 103190292
2-(3,4-dichlorophenyl)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202302
N-benzyl-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 82155194
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
2-(2-chlorophenyl)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202681
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78974447
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl-propan-2-ylamino]propan-1-ol
CID 54994016
N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43319974
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-methylamino]propanoic acid
CID 119233037

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide (CID 107201763) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide is CN(CCCCCO)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide?
The InChIKey is TXTWFBKUXVTCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-15(5-3-2-4-6-16)12(17)7-11-14-10(8-13)9-18-11/h9,16H,2-8H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide has a molecular weight of 290.82 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 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-(5-hydroxypentyl)-N-methylacetamide is sourced from PubChem (CID 107201763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).