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

C21H22N6O2S — CID 15988304

IUPAC8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12
InChIInChI=1S/C21H22N6O2S/c1-24-20(29)19-16(9-14-30-19)27-17(22-23-21(24)27)7-8-18(28)26-12-10-25(11-13-26)15-5-3-2-4-6-15/h2-6,9,14H,7-8,10-13H2,1H3
InChIKeyDKTRPOUJOIAAEV-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.92
Rot. Bonds4

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

8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 15988304) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID15988304
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12
InChIInChI=1S/C21H22N6O2S/c1-24-20(29)19-16(9-14-30-19)27-17(22-23-21(24)27)7-8-18(28)26-12-10-25(11-13-26)15-5-3-2-4-6-15/h2-6,9,14H,7-8,10-13H2,1H3
InChIKeyDKTRPOUJOIAAEV-UHFFFAOYSA-N
XLogP1.92
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

12-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 16812381
12-[3-(4-cyclohexylpiperazin-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 50761644
12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761713
8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761806
8-butyl-12-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761954
12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904585
12-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 45498750
3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93071829
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 22423976
azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide
CID 161022065
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20881105
N-(3,4-dimethylphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 15988278

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-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 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 15988304) is 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-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 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-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 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12.
What is the InChIKey of 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is DKTRPOUJOIAAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-24-20(29)19-16(9-14-30-19)27-17(22-23-21(24)27)7-8-18(28)26-12-10-25(11-13-26)15-5-3-2-4-6-15/h2-6,9,14H,7-8,10-13H2,1H3.
What are the key properties of 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-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 422.51 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-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 15988304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).