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

C25H29N5OS — CID 58090861

IUPAC1-(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
SMILESO=C(CN1CCc2c(sc3nc(-c4ccccc4)ncc23)C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H29N5OS/c31-23(30-13-11-29(12-14-30)19-7-4-8-19)17-28-10-9-20-21-15-26-24(18-5-2-1-3-6-18)27-25(21)32-22(20)16-28/h1-3,5-6,15,19H,4,7-14,16-17H2
InChIKeyJKTMTVBGXMDAPL-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.41
Rot. Bonds4

About 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

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 (PubChem CID 58090861) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID58090861
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name1-(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
SMILESO=C(CN1CCc2c(sc3nc(-c4ccccc4)ncc23)C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H29N5OS/c31-23(30-13-11-29(12-14-30)19-7-4-8-19)17-28-10-9-20-21-15-26-24(18-5-2-1-3-6-18)27-25(21)32-22(20)16-28/h1-3,5-6,15,19H,4,7-14,16-17H2
InChIKeyJKTMTVBGXMDAPL-UHFFFAOYSA-N
XLogP3.41
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
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-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57420779
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
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
1-(4-cyclopentylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420860
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 57420837
5-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonitrile
CID 59463571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCc2c(sc3nc(-c4ccccc4)ncc23)C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 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?
The InChIKey is JKTMTVBGXMDAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c31-23(30-13-11-29(12-14-30)19-7-4-8-19)17-28-10-9-20-21-15-26-24(18-5-2-1-3-6-18)27-25(21)32-22(20)16-28/h1-3,5-6,15,19H,4,7-14,16-17H2.
What are the key properties of 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?
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 has a molecular weight of 447.61 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58090861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).