11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C22H25N5O2S2 — CID 10623653

IUPAC11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCOc1ccccc1N1CCN(CCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-14-15(2)30-20-19(14)21(28)27-22(23-20)31-18(24-27)8-9-25-10-12-26(13-11-25)16-6-4-5-7-17(16)29-3/h4-7H,8-13H2,1-3H3
InChIKeyLLKHQZSBKILTLO-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.36
Rot. Bonds5

About 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 10623653) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID10623653
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCOc1ccccc1N1CCN(CCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-14-15(2)30-20-19(14)21(28)27-22(23-20)31-18(24-27)8-9-25-10-12-26(13-11-25)16-6-4-5-7-17(16)29-3/h4-7H,8-13H2,1-3H3
InChIKeyLLKHQZSBKILTLO-UHFFFAOYSA-N
XLogP3.36
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 10623653) is 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is COc1ccccc1N1CCN(CCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)CC1.
What is the InChIKey of 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is LLKHQZSBKILTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-14-15(2)30-20-19(14)21(28)27-22(23-20)31-18(24-27)8-9-25-10-12-26(13-11-25)16-6-4-5-7-17(16)29-3/h4-7H,8-13H2,1-3H3.
What are the key properties of 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 455.61 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 10623653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).