(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H24N6O2S — CID 30607864

IUPAC(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C21H24N6O2S/c1-14-4-3-5-15(10-14)27-19-17(12-22-27)20(29)26-16(13-30-21(26)23-19)11-18(28)25-8-6-24(2)7-9-25/h3-5,10,12,16H,6-9,11,13H2,1-2H3/t16-/m0/s1
InChIKeyUWHPSABTKYGHSQ-INIZCTEOSA-N
MW424.53 g/mol
LogP1.70
Rot. Bonds3

About (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 30607864) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID30607864
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C21H24N6O2S/c1-14-4-3-5-15(10-14)27-19-17(12-22-27)20(29)26-16(13-30-21(26)23-19)11-18(28)25-8-6-24(2)7-9-25/h3-5,10,12,16H,6-9,11,13H2,1-2H3/t16-/m0/s1
InChIKeyUWHPSABTKYGHSQ-INIZCTEOSA-N
XLogP1.70
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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-(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-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
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
12-(2-morpholin-4-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 16859101
2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 16859565
N-(2-ethylphenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859613
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
2-[(12R)-6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 42065545
N-(2-cyanophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859639
6-(2-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 16859290
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

Frequently Asked Questions

What is the IUPAC name of (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-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 30607864) is (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1cccc(-n2ncc3c(=O)n4c(nc32)SC[C@@H]4CC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is UWHPSABTKYGHSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-4-3-5-15(10-14)27-19-17(12-22-27)20(29)26-16(13-30-21(26)23-19)11-18(28)25-8-6-24(2)7-9-25/h3-5,10,12,16H,6-9,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 424.53 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-(3-methylphenyl)-12-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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 30607864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).