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

C19H20N6O2S2 — CID 55916026

IUPAC8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(C(=O)N2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)s1
InChIInChI=1S/C19H20N6O2S2/c1-12-3-4-14(29-12)17(26)24-8-6-23(7-9-24)11-15-20-21-19-22(2)18(27)16-13(25(15)19)5-10-28-16/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWXUVSCFHEIPATM-UHFFFAOYSA-N
MW428.54 g/mol
LogP1.97
Rot. Bonds3

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

8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55916026) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 Name8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55916026
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc(C(=O)N2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)s1
InChIInChI=1S/C19H20N6O2S2/c1-12-3-4-14(29-12)17(26)24-8-6-23(7-9-24)11-15-20-21-19-22(2)18(27)16-13(25(15)19)5-10-28-16/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWXUVSCFHEIPATM-UHFFFAOYSA-N
XLogP1.97
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55916026) is 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cc1ccc(C(=O)N2CCN(Cc3nnc4n(C)c(=O)c5sccc5n34)CC2)s1.
What is the InChIKey of 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 WXUVSCFHEIPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-12-3-4-14(29-12)17(26)24-8-6-23(7-9-24)11-15-20-21-19-22(2)18(27)16-13(25(15)19)5-10-28-16/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 428.54 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]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 55916026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).