1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone

C15H19N5OS — CID 70536686

IUPAC1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C15H19N5OS/c1-9(21)19-5-7-20(8-6-19)15-17-13(16)12-10-3-2-4-11(10)22-14(12)18-15/h2-8H2,1H3,(H2,16,17,18)
InChIKeyUGIMZOYXXYVVMV-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.43
Rot. Bonds1

About 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone

1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone (PubChem CID 70536686) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
PubChem CID70536686
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N)c3c4c(sc3n2)CCC4)CC1
InChIInChI=1S/C15H19N5OS/c1-9(21)19-5-7-20(8-6-19)15-17-13(16)12-10-3-2-4-11(10)22-14(12)18-15/h2-8H2,1H3,(H2,16,17,18)
InChIKeyUGIMZOYXXYVVMV-UHFFFAOYSA-N
XLogP1.43
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 57327026
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
1-[4-[2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503034
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701352
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
N-methyl-10-piperazin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 70535843
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134158151
4-[4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]benzamide
CID 86969672
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675

Frequently Asked Questions

What is the IUPAC name of 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone (CID 70536686) is 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N)c3c4c(sc3n2)CCC4)CC1.
What is the InChIKey of 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone?
The InChIKey is UGIMZOYXXYVVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-9(21)19-5-7-20(8-6-19)15-17-13(16)12-10-3-2-4-11(10)22-14(12)18-15/h2-8H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone?
1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone has a molecular weight of 317.42 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 70536686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).