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

C14H23ClN2OS — CID 43138001

IUPACN,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCN(CCCC)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C14H23ClN2OS/c1-3-5-7-17(8-6-4-2)14(18)9-13-16-12(10-15)11-19-13/h11H,3-10H2,1-2H3
InChIKeyQANPRBMXYATGCI-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.85
Rot. Bonds9

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

N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 43138001) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID43138001
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC NameN,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCN(CCCC)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C14H23ClN2OS/c1-3-5-7-17(8-6-4-2)14(18)9-13-16-12(10-15)11-19-13/h11H,3-10H2,1-2H3
InChIKeyQANPRBMXYATGCI-UHFFFAOYSA-N
XLogP3.85
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.85
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,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide (CID 43138001) is N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide is CCCCN(CCCC)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is QANPRBMXYATGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2OS/c1-3-5-7-17(8-6-4-2)14(18)9-13-16-12(10-15)11-19-13/h11H,3-10H2,1-2H3.
What are the key properties of N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide?
N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 302.87 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 43138001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).