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

C27H26ClN5O2S — CID 16859747

IUPAC12-[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
SMILESO=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H26ClN5O2S/c28-20-7-4-8-21(14-20)33-25-23(16-29-33)26(35)32-22(17-36-27(32)30-25)15-24(34)31-11-9-19(10-12-31)13-18-5-2-1-3-6-18/h1-8,14,16,19,22H,9-13,15,17H2
InChIKeyKEYLGKRPWSCQPL-UHFFFAOYSA-N
MW520.06 g/mol
LogP4.75
Rot. Bonds5

About 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

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 (PubChem CID 16859747) has the molecular formula C27H26ClN5O2S and a molecular weight of 520.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID16859747
Molecular FormulaC27H26ClN5O2S
Molecular Weight520.06 g/mol
Exact Mass519.15
IUPAC Name12-[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
SMILESO=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H26ClN5O2S/c28-20-7-4-8-21(14-20)33-25-23(16-29-33)26(35)32-22(17-36-27(32)30-25)15-24(34)31-11-9-19(10-12-31)13-18-5-2-1-3-6-18/h1-8,14,16,19,22H,9-13,15,17H2
InChIKeyKEYLGKRPWSCQPL-UHFFFAOYSA-N
XLogP4.75
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[2-[6-(3-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 16859935
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
N,N-dibenzyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859735
6-(3-chlorophenyl)-12-[2-[4-(2-methoxyphenyl)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 16859762
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
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
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
N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859942
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
N-benzyl-N-butyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859734
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is KEYLGKRPWSCQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2S/c28-20-7-4-8-21(14-20)33-25-23(16-29-33)26(35)32-22(17-36-27(32)30-25)15-24(34)31-11-9-19(10-12-31)13-18-5-2-1-3-6-18/h1-8,14,16,19,22H,9-13,15,17H2.
What are the key properties of 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?
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 has a molecular weight of 520.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).