N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C20H17ClN2O4S — CID 46741155

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(OCc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)ccc1Cl
InChIInChI=1S/C20H17ClN2O4S/c1-11-7-14(4-5-15(11)21)25-9-18-22-12(2)19(28-18)20(24)23-13-3-6-16-17(8-13)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyFMXJXSGASAPRLG-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.97
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 46741155) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID46741155
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(OCc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)ccc1Cl
InChIInChI=1S/C20H17ClN2O4S/c1-11-7-14(4-5-15(11)21)25-9-18-22-12(2)19(28-18)20(24)23-13-3-6-16-17(8-13)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyFMXJXSGASAPRLG-UHFFFAOYSA-N
XLogP4.97
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carboxamide
CID 110342039
2-[(4-tert-butylphenoxy)methyl]-N-(3,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35271114
2-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 46741141
2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 46741139
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 52540419
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
N-(1,3-benzodioxol-5-yl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 71940524
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
N-(1,3-benzodioxol-5-yl)-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
CID 38404531
2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 46741155) is N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1cc(OCc2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FMXJXSGASAPRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-11-7-14(4-5-15(11)21)25-9-18-22-12(2)19(28-18)20(24)23-13-3-6-16-17(8-13)27-10-26-16/h3-8H,9-10H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46741155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).