12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C24H22N6O4S — CID 16859112

IUPAC12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H22N6O4S/c31-20(27-8-10-28(11-9-27)23(33)19-7-4-12-34-19)13-17-15-35-24-26-21-18(22(32)29(17)24)14-25-30(21)16-5-2-1-3-6-16/h1-7,12,14,17H,8-11,13,15H2
InChIKeyZYSFZXHTVLHJLP-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.20
Rot. Bonds4

About 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 16859112) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID16859112
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H22N6O4S/c31-20(27-8-10-28(11-9-27)23(33)19-7-4-12-34-19)13-17-15-35-24-26-21-18(22(32)29(17)24)14-25-30(21)16-5-2-1-3-6-16/h1-7,12,14,17H,8-11,13,15H2
InChIKeyZYSFZXHTVLHJLP-UHFFFAOYSA-N
XLogP2.20
TPSA106.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

6-(2,4-dimethylphenyl)-12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860660
12-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860202
methyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-4-carboxylate
CID 16859096
2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
N-(furan-2-ylmethyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16802693
12-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(3-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859747
6-ethyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16869179
6-(4-methylphenyl)-12-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860866
12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16860884
6-(3-chlorophenyl)-12-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859754
6-(4-chlorophenyl)-12-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859983
1-[2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]piperidine-4-carboxamide
CID 16860158

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 16859112) is 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is ZYSFZXHTVLHJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c31-20(27-8-10-28(11-9-27)23(33)19-7-4-12-34-19)13-17-15-35-24-26-21-18(22(32)29(17)24)14-25-30(21)16-5-2-1-3-6-16/h1-7,12,14,17H,8-11,13,15H2.
What are the key properties of 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 490.55 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 16859112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).