N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide

C24H22N4O3S2 — CID 1299763

IUPACN-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1
InChIInChI=1S/C24H22N4O3S2/c1-13(29)14-4-6-16(7-5-14)27-19(30)11-32-23-21-20(25-12-26-23)17-8-15-10-31-24(2,3)9-18(15)28-22(17)33-21/h4-8,12H,9-11H2,1-3H3,(H,27,30)
InChIKeyHZUJUXMXLSTUEQ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.02
Rot. Bonds5

About N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide

N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide (PubChem CID 1299763) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide
PubChem CID1299763
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC NameN-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1
InChIInChI=1S/C24H22N4O3S2/c1-13(29)14-4-6-16(7-5-14)27-19(30)11-32-23-21-20(25-12-26-23)17-8-15-10-31-24(2,3)9-18(15)28-22(17)33-21/h4-8,12H,9-11H2,1-3H3,(H,27,30)
InChIKeyHZUJUXMXLSTUEQ-UHFFFAOYSA-N
XLogP5.02
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide (CID 1299763) is N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide?
The InChIKey is HZUJUXMXLSTUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-13(29)14-4-6-16(7-5-14)27-19(30)11-32-23-21-20(25-12-26-23)17-8-15-10-31-24(2,3)9-18(15)28-22(17)33-21/h4-8,12H,9-11H2,1-3H3,(H,27,30).
What are the key properties of N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide has a molecular weight of 478.60 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)sulfanyl]acetamide is sourced from PubChem (CID 1299763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).