N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide

C20H25ClN2O4S2 — CID 75866838

IUPACN-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(C(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O4S2/c1-3-4-10-23(16-9-11-29(25,26)13-16)20(24)19-14(2)22-18(28-19)12-27-17-7-5-15(21)6-8-17/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyILEBFUDTZHQTKY-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.11
Rot. Bonds8

About N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide

N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 75866838) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID75866838
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC NameN-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(C(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O4S2/c1-3-4-10-23(16-9-11-29(25,26)13-16)20(24)19-14(2)22-18(28-19)12-27-17-7-5-15(21)6-8-17/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyILEBFUDTZHQTKY-UHFFFAOYSA-N
XLogP4.11
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55515210
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-ethylamino]propanoic acid
CID 119191212
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
N-butyl-N,4-dimethyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28935904
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390910
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
2-[(4-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55918744
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 75866838) is N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide is CCCCN(C(=O)c1sc(COc2ccc(Cl)cc2)nc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ILEBFUDTZHQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-3-4-10-23(16-9-11-29(25,26)13-16)20(24)19-14(2)22-18(28-19)12-27-17-7-5-15(21)6-8-17/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide?
N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 457.02 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 75866838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).