4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

C22H16N2O2S — CID 3354006

IUPAC4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C22H16N2O2S/c1-12(25)13-5-8-15(9-6-13)21(26)24-22-23-20-17-4-2-3-14-7-10-16(19(14)17)11-18(20)27-22/h2-6,8-9,11H,7,10H2,1H3,(H,23,24,26)
InChIKeyISPBYBAFFLOUIQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.00
Rot. Bonds3

About 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide

4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (PubChem CID 3354006) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.

Molecular Properties

Compound Name4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
PubChem CID3354006
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C22H16N2O2S/c1-12(25)13-5-8-15(9-6-13)21(26)24-22-23-20-17-4-2-3-14-7-10-16(19(14)17)11-18(20)27-22/h2-6,8-9,11H,7,10H2,1H3,(H,23,24,26)
InChIKeyISPBYBAFFLOUIQ-UHFFFAOYSA-N
XLogP5.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The IUPAC name of 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide (CID 3354006) is 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide.
What is the SMILES notation for 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The canonical SMILES for 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is CC(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1.
What is the InChIKey of 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
The InChIKey is ISPBYBAFFLOUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-12(25)13-5-8-15(9-6-13)21(26)24-22-23-20-17-4-2-3-14-7-10-16(19(14)17)11-18(20)27-22/h2-6,8-9,11H,7,10H2,1H3,(H,23,24,26).
What are the key properties of 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide?
4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide has a molecular weight of 372.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide is sourced from PubChem (CID 3354006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).