2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide

C14H21ClN2OS — CID 78974447

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCN(C(=O)Cc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C14H21ClN2OS/c1-10(2)5-6-17(12-3-4-12)14(18)7-13-16-11(8-15)9-19-13/h9-10,12H,3-8H2,1-2H3
InChIKeyTUGUWIRUZDXYNO-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.46
Rot. Bonds7

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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide (PubChem CID 78974447) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
PubChem CID78974447
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCN(C(=O)Cc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C14H21ClN2OS/c1-10(2)5-6-17(12-3-4-12)14(18)7-13-16-11(8-15)9-19-13/h9-10,12H,3-8H2,1-2H3
InChIKeyTUGUWIRUZDXYNO-UHFFFAOYSA-N
XLogP3.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
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]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974466
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide
CID 61439572
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
CID 61428998
N-cyclopropyl-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 86924480
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylacetamide
CID 103190292
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198
N-cyclopropyl-N-(3-methylbutyl)-2-(4-sulfanylphenyl)acetamide
CID 107026531
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-ethoxyethyl)acetamide
CID 82937845
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]-N-cyclopropylacetamide
CID 16767849
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide (CID 78974447) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide is CC(C)CCN(C(=O)Cc1nc(CCl)cs1)C1CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide?
The InChIKey is TUGUWIRUZDXYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(2)5-6-17(12-3-4-12)14(18)7-13-16-11(8-15)9-19-13/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide has a molecular weight of 300.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 78974447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).