N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide

C9H13ClN2OS — CID 43140266

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2OS/c1-6(2)3-8(13)12-9-11-7(4-10)5-14-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyBNRGGFLUNANDSZ-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.87
Rot. Bonds4

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 43140266) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID43140266
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2OS/c1-6(2)3-8(13)12-9-11-7(4-10)5-14-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyBNRGGFLUNANDSZ-UHFFFAOYSA-N
XLogP2.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]butanamide
CID 108745941
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108745935
2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,2-dimethylbutanamide
CID 62679182
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 138577108
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-cyclobutylacetamide
CID 103164434
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 4232837
3-methyl-N-[4-[1-(propylamino)ethyl]-1,3-thiazol-2-yl]butanamide
CID 64556483
3-methyl-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]butanamide
CID 17444226
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 108745929
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(1-methoxycyclobutyl)acetamide
CID 103557096

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 43140266) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is BNRGGFLUNANDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-6(2)3-8(13)12-9-11-7(4-10)5-14-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 232.74 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 43140266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).