N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

C20H17ClN2O3S — CID 38041240

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN2O3S/c1-23(10-13-2-7-17-18(8-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-5-15(21)6-4-14/h2-8,11H,9-10,12H2,1H3
InChIKeyFMMPSZZPKGLJKN-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.39
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 38041240) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID38041240
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H17ClN2O3S/c1-23(10-13-2-7-17-18(8-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-5-15(21)6-4-14/h2-8,11H,9-10,12H2,1H3
InChIKeyFMMPSZZPKGLJKN-UHFFFAOYSA-N
XLogP4.39
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041197
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55445857
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 32761494
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 70708251
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 8766342
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55369025

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 38041240) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is FMMPSZZPKGLJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-23(10-13-2-7-17-18(8-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-5-15(21)6-4-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 400.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 38041240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).