8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H20ClN3O3S — CID 155964076

IUPAC8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1cccc(NC(=O)C2Cc3cccc(Cl)c3C(=O)O2)c1)Cc1cscn1
InChIInChI=1S/C22H20ClN3O3S/c1-26(11-17-12-30-13-24-17)10-14-4-2-6-16(8-14)25-21(27)19-9-15-5-3-7-18(23)20(15)22(28)29-19/h2-8,12-13,19H,9-11H2,1H3,(H,25,27)
InChIKeyNYRYUPQGHSSILI-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.15
Rot. Bonds6

About 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 155964076) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID155964076
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1cccc(NC(=O)C2Cc3cccc(Cl)c3C(=O)O2)c1)Cc1cscn1
InChIInChI=1S/C22H20ClN3O3S/c1-26(11-17-12-30-13-24-17)10-14-4-2-6-16(8-14)25-21(27)19-9-15-5-3-7-18(23)20(15)22(28)29-19/h2-8,12-13,19H,9-11H2,1H3,(H,25,27)
InChIKeyNYRYUPQGHSSILI-UHFFFAOYSA-N
XLogP4.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 155964076) is 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CN(Cc1cccc(NC(=O)C2Cc3cccc(Cl)c3C(=O)O2)c1)Cc1cscn1.
What is the InChIKey of 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is NYRYUPQGHSSILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-26(11-17-12-30-13-24-17)10-14-4-2-6-16(8-14)25-21(27)19-9-15-5-3-7-18(23)20(15)22(28)29-19/h2-8,12-13,19H,9-11H2,1H3,(H,25,27).
What are the key properties of 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 155964076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).