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

C21H28N6O2S — CID 50761644

IUPAC12-[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
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12
InChIInChI=1S/C21H28N6O2S/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/h9,14-15H,2-8,10-13H2,1H3
InChIKeyALSYERZJNDEFHF-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.05
Rot. Bonds4

About 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

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 (PubChem CID 50761644) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID50761644
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name12-[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
SMILESCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12
InChIInChI=1S/C21H28N6O2S/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/h9,14-15H,2-8,10-13H2,1H3
InChIKeyALSYERZJNDEFHF-UHFFFAOYSA-N
XLogP2.05
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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
2-[3-(4-cyclodecylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 146439707
12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 110899349
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
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-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
12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904788
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-phenylbutanamide
CID 6624747
12-[[(3S)-3-ethylpiperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 94183797
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C4CCCCC4)CC3)nnc12.
What is the InChIKey of 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?
The InChIKey is ALSYERZJNDEFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/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/h9,14-15H,2-8,10-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 428.56 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50761644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).