N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide

C14H13ClN2O2S — CID 154879924

IUPACN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide
SMILESO=C(NCc1csc(Cc2ccc(Cl)cc2)n1)C1CO1
InChIInChI=1S/C14H13ClN2O2S/c15-10-3-1-9(2-4-10)5-13-17-11(8-20-13)6-16-14(18)12-7-19-12/h1-4,8,12H,5-7H2,(H,16,18)
InChIKeyKNPBLLQPHMMTKP-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.40
Rot. Bonds5

About N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide

N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide (PubChem CID 154879924) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide
PubChem CID154879924
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameN-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide
SMILESO=C(NCc1csc(Cc2ccc(Cl)cc2)n1)C1CO1
InChIInChI=1S/C14H13ClN2O2S/c15-10-3-1-9(2-4-10)5-13-17-11(8-20-13)6-16-14(18)12-7-19-12/h1-4,8,12H,5-7H2,(H,16,18)
InChIKeyKNPBLLQPHMMTKP-UHFFFAOYSA-N
XLogP2.40
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904916
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl-methylamino]ethanol
CID 110891359
(2R)-1-[2-(4-chlorophenyl)acetyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 20973336
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-chloro-6-fluorobenzamide
CID 108737631
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
[1-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 86983823
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-morpholin-2-ylacetamide;hydrochloride
CID 154906934
(2S)-4-methyl-N-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]morpholine-2-carboxamide
CID 96784696
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108809739
N-[(4-chlorophenyl)methyl]-2-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386851
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-phenoxyacetamide
CID 108737586

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide?
The IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide (CID 154879924) is N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide is O=C(NCc1csc(Cc2ccc(Cl)cc2)n1)C1CO1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide?
The InChIKey is KNPBLLQPHMMTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-10-3-1-9(2-4-10)5-13-17-11(8-20-13)6-16-14(18)12-7-19-12/h1-4,8,12H,5-7H2,(H,16,18).
What are the key properties of N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide?
N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide has a molecular weight of 308.79 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]oxirane-2-carboxamide is sourced from PubChem (CID 154879924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).