12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C23H24N6O3S — CID 15988332

IUPAC12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C23H24N6O3S/c1-15(30)16-3-5-17(6-4-16)27-10-12-28(13-11-27)20(31)8-7-19-24-25-23-26(2)22(32)21-18(29(19)23)9-14-33-21/h3-6,9,14H,7-8,10-13H2,1-2H3
InChIKeyCHIVFDBIHMHARI-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.13
Rot. Bonds5

About 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 15988332) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID15988332
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1
InChIInChI=1S/C23H24N6O3S/c1-15(30)16-3-5-17(6-4-16)27-10-12-28(13-11-27)20(31)8-7-19-24-25-23-26(2)22(32)21-18(29(19)23)9-14-33-21/h3-6,9,14H,7-8,10-13H2,1-2H3
InChIKeyCHIVFDBIHMHARI-UHFFFAOYSA-N
XLogP2.13
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 15988332) is 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n(C)c(=O)c5sccc5n34)CC2)cc1.
What is the InChIKey of 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is CHIVFDBIHMHARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-15(30)16-3-5-17(6-4-16)27-10-12-28(13-11-27)20(31)8-7-19-24-25-23-26(2)22(32)21-18(29(19)23)9-14-33-21/h3-6,9,14H,7-8,10-13H2,1-2H3.
What are the key properties of 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 464.55 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 15988332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).