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

C11H17ClN2OS — CID 43138057

IUPACN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2OS/c1-3-4-5-14(2)11(15)6-10-13-9(7-12)8-16-10/h8H,3-7H2,1-2H3
InChIKeyOOZZDPZFRPTSOC-UHFFFAOYSA-N
MW260.79 g/mol
LogP2.68
Rot. Bonds6

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

N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide (PubChem CID 43138057) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
PubChem CID43138057
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC NameN-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2OS/c1-3-4-5-14(2)11(15)6-10-13-9(7-12)8-16-10/h8H,3-7H2,1-2H3
InChIKeyOOZZDPZFRPTSOC-UHFFFAOYSA-N
XLogP2.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide (CID 43138057) is N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide is CCCCN(C)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide?
The InChIKey is OOZZDPZFRPTSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-3-4-5-14(2)11(15)6-10-13-9(7-12)8-16-10/h8H,3-7H2,1-2H3.
What are the key properties of N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide?
N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide has a molecular weight of 260.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 43138057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).