1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone

C20H27N5O2S — CID 58090821

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
SMILESCOc1ncc2c3c(sc2n1)CN(CC(=O)N1CCN(C2CCC2)CC1)CC3
InChIInChI=1S/C20H27N5O2S/c1-27-20-21-11-16-15-5-6-23(12-17(15)28-19(16)22-20)13-18(26)25-9-7-24(8-10-25)14-3-2-4-14/h11,14H,2-10,12-13H2,1H3
InChIKeyPYKYAOLJFFGBJQ-UHFFFAOYSA-N
MW401.54 g/mol
LogP1.75
Rot. Bonds4

About 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone (PubChem CID 58090821) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
PubChem CID58090821
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
SMILESCOc1ncc2c3c(sc2n1)CN(CC(=O)N1CCN(C2CCC2)CC1)CC3
InChIInChI=1S/C20H27N5O2S/c1-27-20-21-11-16-15-5-6-23(12-17(15)28-19(16)22-20)13-18(26)25-9-7-24(8-10-25)14-3-2-4-14/h11,14H,2-10,12-13H2,1H3
InChIKeyPYKYAOLJFFGBJQ-UHFFFAOYSA-N
XLogP1.75
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-(5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 58090861
1-(4-cyclobutylpiperazin-1-yl)-2-(5-pyrimidin-5-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 58090912
5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carboxamide
CID 58090892
4-[5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzoic acid
CID 68692951
1-(4-cyclobutylpiperazin-1-yl)-2-(5-cyclopropyl-8-oxa-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 58090810
2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420779
5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonitrile
CID 59463571
1-(4-cyclobutylpiperazin-1-yl)-2-(11-cyclopropyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)ethanone
CID 58090907
2-[2-(2-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420825
2-[2-(6-aminooxynaphthalen-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 71168134
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone (CID 58090821) is 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone is COc1ncc2c3c(sc2n1)CN(CC(=O)N1CCN(C2CCC2)CC1)CC3.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
The InChIKey is PYKYAOLJFFGBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-27-20-21-11-16-15-5-6-23(12-17(15)28-19(16)22-20)13-18(26)25-9-7-24(8-10-25)14-3-2-4-14/h11,14H,2-10,12-13H2,1H3.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone has a molecular weight of 401.54 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-(5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone is sourced from PubChem (CID 58090821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).