4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide

C25H29N3O4S2 — CID 121251287

IUPAC4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
SMILESCCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1nccs1
InChIInChI=1S/C25H29N3O4S2/c1-6-32-22-9-7-8-21-20(22)15-28(14-19-17(3)12-16(2)13-18(19)4)25(21,5)23(29)27-34(30,31)24-26-10-11-33-24/h7-13H,6,14-15H2,1-5H3,(H,27,29)
InChIKeyBBYMRXBFHXTSOF-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.20
Rot. Bonds7

About 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide

4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (PubChem CID 121251287) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.

Molecular Properties

Compound Name4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
PubChem CID121251287
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
SMILESCCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1nccs1
InChIInChI=1S/C25H29N3O4S2/c1-6-32-22-9-7-8-21-20(22)15-28(14-19-17(3)12-16(2)13-18(19)4)25(21,5)23(29)27-34(30,31)24-26-10-11-33-24/h7-13H,6,14-15H2,1-5H3,(H,27,29)
InChIKeyBBYMRXBFHXTSOF-UHFFFAOYSA-N
XLogP4.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121252242
4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121253155
4-ethoxy-N-(1H-indol-6-ylsulfonyl)-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide;molecular hydrogen
CID 162080618
2-ethoxy-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321520
4-phenyl-N-(1,3-thiazol-2-ylsulfonyl)benzamide
CID 154862316
2-(2-ethoxyanilino)-N-(1,3-thiazol-2-yl)acetamide
CID 66521973
2-amino-6-ethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 81409659
methyl 3-(1,3-thiazol-2-ylsulfonyl)benzoate
CID 118061370
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343011
5-chloro-4-ethoxy-2-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110757998
3-tert-butyl-N-[(3-methoxy-2-pyridinyl)sulfonyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121251673
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The IUPAC name of 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (CID 121251287) is 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.
What is the SMILES notation for 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The canonical SMILES for 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide is CCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1nccs1.
What is the InChIKey of 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The InChIKey is BBYMRXBFHXTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-6-32-22-9-7-8-21-20(22)15-28(14-19-17(3)12-16(2)13-18(19)4)25(21,5)23(29)27-34(30,31)24-26-10-11-33-24/h7-13H,6,14-15H2,1-5H3,(H,27,29).
What are the key properties of 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide is sourced from PubChem (CID 121251287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).