2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide

C11H16ClN3O2S — CID 54963072

IUPAC2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide
SMILESCc1nc(C)c(C(C)NC(=O)NC(=O)C(C)Cl)s1
InChIInChI=1S/C11H16ClN3O2S/c1-5(12)10(16)15-11(17)14-7(3)9-6(2)13-8(4)18-9/h5,7H,1-4H3,(H2,14,15,16,17)
InChIKeyBSYWPMWNLOVVFR-UHFFFAOYSA-N
MW289.79 g/mol
LogP2.27
Rot. Bonds3

About 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide

2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide (PubChem CID 54963072) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide
PubChem CID54963072
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide
SMILESCc1nc(C)c(C(C)NC(=O)NC(=O)C(C)Cl)s1
InChIInChI=1S/C11H16ClN3O2S/c1-5(12)10(16)15-11(17)14-7(3)9-6(2)13-8(4)18-9/h5,7H,1-4H3,(H2,14,15,16,17)
InChIKeyBSYWPMWNLOVVFR-UHFFFAOYSA-N
XLogP2.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47329251
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927798
(2R)-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757573
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 79801901
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopropanecarboxamide
CID 47317373
1-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonylphenyl)urea
CID 94652921
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,5-dihydroxybenzamide
CID 104938902
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]ethanamine
CID 63752942
1-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(1R)-1-(3-fluorophenyl)ethyl]urea
CID 94651497
1-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide?
The IUPAC name of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide (CID 54963072) is 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide?
The canonical SMILES for 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide is Cc1nc(C)c(C(C)NC(=O)NC(=O)C(C)Cl)s1.
What is the InChIKey of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide?
The InChIKey is BSYWPMWNLOVVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-5(12)10(16)15-11(17)14-7(3)9-6(2)13-8(4)18-9/h5,7H,1-4H3,(H2,14,15,16,17).
What are the key properties of 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide?
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide has a molecular weight of 289.79 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]propanamide is sourced from PubChem (CID 54963072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).