(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H18N2O3S — CID 7172826

IUPAC(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc2c(c1)C(=O)O[C@@H](C(=O)Nc1ncc(Cc3ccccc3)s1)C2
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-15-11-18(26-20(25)17(15)9-13)19(24)23-21-22-12-16(27-21)10-14-5-3-2-4-6-14/h2-9,12,18H,10-11H2,1H3,(H,22,23,24)/t18-/m1/s1
InChIKeySPNBXVBGXOHUCJ-GOSISDBHSA-N
MW378.45 g/mol
LogP3.76
Rot. Bonds4

About (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7172826) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7172826
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc2c(c1)C(=O)O[C@@H](C(=O)Nc1ncc(Cc3ccccc3)s1)C2
InChIInChI=1S/C21H18N2O3S/c1-13-7-8-15-11-18(26-20(25)17(15)9-13)19(24)23-21-22-12-16(27-21)10-14-5-3-2-4-6-14/h2-9,12,18H,10-11H2,1H3,(H,22,23,24)/t18-/m1/s1
InChIKeySPNBXVBGXOHUCJ-GOSISDBHSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

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Related Compounds

(3R)-7-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172824
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911481
N-(5-benzyl-1,3-thiazol-2-yl)-6-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4911897
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
(3S)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40817535
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904418
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55614121
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648957
1-fluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 167862447

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7172826) is (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1ccc2c(c1)C(=O)O[C@@H](C(=O)Nc1ncc(Cc3ccccc3)s1)C2.
What is the InChIKey of (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SPNBXVBGXOHUCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-7-8-15-11-18(26-20(25)17(15)9-13)19(24)23-21-22-12-16(27-21)10-14-5-3-2-4-6-14/h2-9,12,18H,10-11H2,1H3,(H,22,23,24)/t18-/m1/s1.
What are the key properties of (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-benzyl-1,3-thiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7172826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).