2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide

C13H10ClN3O2S — CID 127054050

IUPAC2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18)
InChIKeyDBWAYYAJYBVTAM-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide

2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide (PubChem CID 127054050) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide
PubChem CID127054050
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCNC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18)
InChIKeyDBWAYYAJYBVTAM-UHFFFAOYSA-N
XLogP2.63
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-Chlorophenoxy)methyl]-4-thiazolyl]ethanone
CID 2744804
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
2-((4-Chlorophenoxy)methyl)-N-(2-sulfamoylethyl)thiazole-4-carboxamide (4c)
CID 127054051
1-[[2-[(4-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 25646232
2-[(4-chlorophenoxy)methyl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 25674360
2-[(3,5-Dichlorophenoxy)methyl]-1,3-thiazole-4-carbohydrazide
CID 2743941
[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 97070138
2-((4-Chlorophenoxy)methyl)-1,3-thiazole-4-carboxylic acid
CID 17499420
[2-[(3-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 24712460
N-ethyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712465
[2-[(2,4-Difluorophenoxy)methyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 24712619
N-cyclopropyl-2-[(2,4-difluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712620

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide (CID 127054050) is 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide is N#CCNC(=O)c1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DBWAYYAJYBVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 307.76 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-N-(cyanomethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127054050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).