N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

C28H23N3O4S — CID 108760495

IUPACN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)NCc4csc(Cc5ccccc5)n4)cc3C2=O)cc1
InChIInChI=1S/C28H23N3O4S/c1-35-22-10-7-19(8-11-22)16-31-27(33)23-12-9-20(14-24(23)28(31)34)26(32)29-15-21-17-36-25(30-21)13-18-5-3-2-4-6-18/h2-12,14,17H,13,15-16H2,1H3,(H,29,32)
InChIKeyULZGKARZQIYTIE-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.47
Rot. Bonds8

About N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108760495) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108760495
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC NameN-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)NCc4csc(Cc5ccccc5)n4)cc3C2=O)cc1
InChIInChI=1S/C28H23N3O4S/c1-35-22-10-7-19(8-11-22)16-31-27(33)23-12-9-20(14-24(23)28(31)34)26(32)29-15-21-17-36-25(30-21)13-18-5-3-2-4-6-18/h2-12,14,17H,13,15-16H2,1H3,(H,29,32)
InChIKeyULZGKARZQIYTIE-UHFFFAOYSA-N
XLogP4.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55866187
methyl N-[4-[[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 55732320
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-methylbenzamide
CID 108737581
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-hexoxybenzamide
CID 108760512
N-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108751315
2-benzyl-1,3-dioxo-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]isoindole-5-carboxamide
CID 38346112
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
2-benzyl-N-[2-(2-methoxyphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 38451540
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 108760495) is N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CN2C(=O)c3ccc(C(=O)NCc4csc(Cc5ccccc5)n4)cc3C2=O)cc1.
What is the InChIKey of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ULZGKARZQIYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-35-22-10-7-19(8-11-22)16-31-27(33)23-12-9-20(14-24(23)28(31)34)26(32)29-15-21-17-36-25(30-21)13-18-5-3-2-4-6-18/h2-12,14,17H,13,15-16H2,1H3,(H,29,32).
What are the key properties of N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108760495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).