2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C22H24N6O2S2 — CID 1468377

IUPAC2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)CC1
InChIInChI=1S/C22H24N6O2S2/c1-14-15(2)32-21-19(14)20-24-25-22(28(20)13-23-21)31-12-18(29)27-10-8-26(9-11-27)16-6-4-5-7-17(16)30-3/h4-7,13H,8-12H2,1-3H3
InChIKeySUKHDZNCBIMBME-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.41
Rot. Bonds5

About 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1468377) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1468377
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)CC1
InChIInChI=1S/C22H24N6O2S2/c1-14-15(2)32-21-19(14)20-24-25-22(28(20)13-23-21)31-12-18(29)27-10-8-26(9-11-27)16-6-4-5-7-17(16)30-3/h4-7,13H,8-12H2,1-3H3
InChIKeySUKHDZNCBIMBME-UHFFFAOYSA-N
XLogP3.41
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1077883
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 3190004
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42794293
N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170318
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1468388
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46505204

Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 1468377) is 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)CC1.
What is the InChIKey of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SUKHDZNCBIMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-14-15(2)32-21-19(14)20-24-25-22(28(20)13-23-21)31-12-18(29)27-10-8-26(9-11-27)16-6-4-5-7-17(16)30-3/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 468.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1468377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).