N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H20N2O3S — CID 4911897

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1ncc(Cc3ccccc3)s1)OC2=O
InChIInChI=1S/C22H20N2O3S/c1-2-14-8-9-18-16(10-14)12-19(27-21(18)26)20(25)24-22-23-13-17(28-22)11-15-6-4-3-5-7-15/h3-10,13,19H,2,11-12H2,1H3,(H,23,24,25)
InChIKeyBGJAOBCGEIHGKP-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.02
Rot. Bonds5

About N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4911897) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4911897
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCc1ccc2c(c1)CC(C(=O)Nc1ncc(Cc3ccccc3)s1)OC2=O
InChIInChI=1S/C22H20N2O3S/c1-2-14-8-9-18-16(10-14)12-19(27-21(18)26)20(25)24-22-23-13-17(28-22)11-15-6-4-3-5-7-15/h3-10,13,19H,2,11-12H2,1H3,(H,23,24,25)
InChIKeyBGJAOBCGEIHGKP-UHFFFAOYSA-N
XLogP4.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172826
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40817535
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904418
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4906516
N-(5-benzyl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 118726195
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4911897) is N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCc1ccc2c(c1)CC(C(=O)Nc1ncc(Cc3ccccc3)s1)OC2=O.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is BGJAOBCGEIHGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-2-14-8-9-18-16(10-14)12-19(27-21(18)26)20(25)24-22-23-13-17(28-22)11-15-6-4-3-5-7-15/h3-10,13,19H,2,11-12H2,1H3,(H,23,24,25).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).