N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C28H27N3O3S2 — CID 15944692

IUPACN-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1
InChIInChI=1S/C28H27N3O3S2/c1-3-15-6-5-7-16(4-2)25(15)30-22(32)14-35-28-29-20-11-10-19(13-21(20)36-28)31-26(33)23-17-8-9-18(12-17)24(23)27(31)34/h5-11,13,17-18,23-24H,3-4,12,14H2,1-2H3,(H,30,32)/t17-,18+,23?,24?
InChIKeyUYMBEMFFNFULMK-ISVJADKWSA-N
MW517.68 g/mol
LogP5.46
Rot. Bonds7

About N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 15944692) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID15944692
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC NameN-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1
InChIInChI=1S/C28H27N3O3S2/c1-3-15-6-5-7-16(4-2)25(15)30-22(32)14-35-28-29-20-11-10-19(13-21(20)36-28)31-26(33)23-17-8-9-18(12-17)24(23)27(31)34/h5-11,13,17-18,23-24H,3-4,12,14H2,1-2H3,(H,30,32)/t17-,18+,23?,24?
InChIKeyUYMBEMFFNFULMK-ISVJADKWSA-N
XLogP5.46
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 15944692) is N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UYMBEMFFNFULMK-ISVJADKWSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-3-15-6-5-7-16(4-2)25(15)30-22(32)14-35-28-29-20-11-10-19(13-21(20)36-28)31-26(33)23-17-8-9-18(12-17)24(23)27(31)34/h5-11,13,17-18,23-24H,3-4,12,14H2,1-2H3,(H,30,32)/t17-,18+,23?,24?.
What are the key properties of N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 517.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[[6-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 15944692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).