12-[4-[4-(2,5-dimethylphenyl)piperazin-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

C26H32N6O2S — CID 20904724

IUPAC12-[4-[4-(2,5-dimethylphenyl)piperazin-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
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12
InChIInChI=1S/C26H32N6O2S/c1-4-11-31-25(34)24-20(10-16-35-24)32-22(27-28-26(31)32)6-5-7-23(33)30-14-12-29(13-15-30)21-17-18(2)8-9-19(21)3/h8-10,16-17H,4-7,11-15H2,1-3H3
InChIKeyHGQOGWIRDXFHOY-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.80
Rot. Bonds7

About 12-[4-[4-(2,5-dimethylphenyl)piperazin-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

12-[4-[4-(2,5-dimethylphenyl)piperazin-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 (PubChem CID 20904724) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is 12-[4-[4-(2,5-dimethylphenyl)piperazin-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.

Molecular Properties

Compound Name12-[4-[4-(2,5-dimethylphenyl)piperazin-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
PubChem CID20904724
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Name12-[4-[4-(2,5-dimethylphenyl)piperazin-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
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12
InChIInChI=1S/C26H32N6O2S/c1-4-11-31-25(34)24-20(10-16-35-24)32-22(27-28-26(31)32)6-5-7-23(33)30-14-12-29(13-15-30)21-17-18(2)8-9-19(21)3/h8-10,16-17H,4-7,11-15H2,1-3H3
InChIKeyHGQOGWIRDXFHOY-UHFFFAOYSA-N
XLogP3.80
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[4-[4-(2,5-dimethylphenyl)piperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(2,5-dimethylphenyl)piperazin-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?
The IUPAC name of 12-[4-[4-(2,5-dimethylphenyl)piperazin-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 20904724) is 12-[4-[4-(2,5-dimethylphenyl)piperazin-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.
What is the SMILES notation for 12-[4-[4-(2,5-dimethylphenyl)piperazin-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?
The canonical SMILES for 12-[4-[4-(2,5-dimethylphenyl)piperazin-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 is CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)nnc12.
What is the InChIKey of 12-[4-[4-(2,5-dimethylphenyl)piperazin-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?
The InChIKey is HGQOGWIRDXFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-4-11-31-25(34)24-20(10-16-35-24)32-22(27-28-26(31)32)6-5-7-23(33)30-14-12-29(13-15-30)21-17-18(2)8-9-19(21)3/h8-10,16-17H,4-7,11-15H2,1-3H3.
What are the key properties of 12-[4-[4-(2,5-dimethylphenyl)piperazin-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?
12-[4-[4-(2,5-dimethylphenyl)piperazin-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 has a molecular weight of 492.65 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(2,5-dimethylphenyl)piperazin-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 is sourced from PubChem (CID 20904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).