N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide

C12H19ClN2OS — CID 65198386

IUPACN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)c1csc(C)n1
InChIInChI=1S/C12H19ClN2OS/c1-4-10(5-2)15(7-6-13)12(16)11-8-17-9(3)14-11/h8,10H,4-7H2,1-3H3
InChIKeyKEPSWGJDGWQSDL-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.32
Rot. Bonds6

About N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide

N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 65198386) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
PubChem CID65198386
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC NameN-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)c1csc(C)n1
InChIInChI=1S/C12H19ClN2OS/c1-4-10(5-2)15(7-6-13)12(16)11-8-17-9(3)14-11/h8,10H,4-7H2,1-3H3
InChIKeyKEPSWGJDGWQSDL-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.32
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-butyl-N-(2-chloroethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198714
N-(2-hydroxyethyl)-2-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 65199061
N-(2-chloroethyl)-N-cyclohexyl-2-methyl-1,3-thiazole-4-carboxamide
CID 65198822
2-[methyl-(2-methyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 65200054
N-(2-chloroethyl)-5-iodo-N-pentan-3-ylthiophene-3-carboxamide
CID 79690111
N-(cyanomethyl)-2-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 65199875
2-(1-aminoethyl)-N-(2-methoxyethyl)-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 66390440
N-(2-chloroethyl)-6-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 63395731
2-(2-aminoethyl)-N-(2-methoxyethyl)-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 66390439
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-pentan-3-ylacetamide
CID 54994512
2-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 55116254

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide (CID 65198386) is N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide is CCC(CC)N(CCCl)C(=O)c1csc(C)n1.
What is the InChIKey of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is KEPSWGJDGWQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-4-10(5-2)15(7-6-13)12(16)11-8-17-9(3)14-11/h8,10H,4-7H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide?
N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 274.82 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 65198386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).