1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone

C16H19N7O2S — CID 11222552

IUPAC1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone
SMILESCNc1nc2sc(C(=O)N3CCN(C(C)=O)CC3)nc2c2c1ncn2C
InChIInChI=1S/C16H19N7O2S/c1-9(24)22-4-6-23(7-5-22)16(25)15-19-11-12-10(18-8-21(12)3)13(17-2)20-14(11)26-15/h8H,4-7H2,1-3H3,(H,17,20)
InChIKeyLOOUNVXYSBARMH-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.92
Rot. Bonds2

About 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 11222552) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID11222552
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone
SMILESCNc1nc2sc(C(=O)N3CCN(C(C)=O)CC3)nc2c2c1ncn2C
InChIInChI=1S/C16H19N7O2S/c1-9(24)22-4-6-23(7-5-22)16(25)15-19-11-12-10(18-8-21(12)3)13(17-2)20-14(11)26-15/h8H,4-7H2,1-3H3,(H,17,20)
InChIKeyLOOUNVXYSBARMH-UHFFFAOYSA-N
XLogP0.92
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone (CID 11222552) is 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone is CNc1nc2sc(C(=O)N3CCN(C(C)=O)CC3)nc2c2c1ncn2C.
What is the InChIKey of 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is LOOUNVXYSBARMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-9(24)22-4-6-23(7-5-22)16(25)15-19-11-12-10(18-8-21(12)3)13(17-2)20-14(11)26-15/h8H,4-7H2,1-3H3,(H,17,20).
What are the key properties of 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 373.44 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11222552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).