N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C29H27N3O3S — CID 55342787

IUPACN-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(N(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C29H27N3O3S/c1-16-5-8-19(9-6-16)22-15-36-29(30-22)32(23-12-17(2)4-7-18(23)3)24(33)14-31-27(34)25-20-10-11-21(13-20)26(25)28(31)35/h4-12,15,20-21,25-26H,13-14H2,1-3H3
InChIKeyKGIYUJBKAZBILH-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.21
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 55342787) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID55342787
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC NameN-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(N(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C29H27N3O3S/c1-16-5-8-19(9-6-16)22-15-36-29(30-22)32(23-12-17(2)4-7-18(23)3)24(33)14-31-27(34)25-20-10-11-21(13-20)26(25)28(31)35/h4-12,15,20-21,25-26H,13-14H2,1-3H3
InChIKeyKGIYUJBKAZBILH-UHFFFAOYSA-N
XLogP5.21
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 55342787) is N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(N(C(=O)CN3C(=O)C4C5C=CC(C5)C4C3=O)c3cc(C)ccc3C)n2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is KGIYUJBKAZBILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-16-5-8-19(9-6-16)22-15-36-29(30-22)32(23-12-17(2)4-7-18(23)3)24(33)14-31-27(34)25-20-10-11-21(13-20)26(25)28(31)35/h4-12,15,20-21,25-26H,13-14H2,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55342787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).