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

C23H31N5O2S — CID 58090892

IUPAC5-[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
SMILESCN(C)C(=O)c1cnc2sc3c(c2c1)CCN(CC(=O)N1CCN(C2CCC2)CC1)C3
InChIInChI=1S/C23H31N5O2S/c1-25(2)23(30)16-12-19-18-6-7-26(14-20(18)31-22(19)24-13-16)15-21(29)28-10-8-27(9-11-28)17-4-3-5-17/h12-13,17H,3-11,14-15H2,1-2H3
InChIKeyDXCSNDFPPLVROZ-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.05
Rot. Bonds4

About 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

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 (PubChem CID 58090892) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58090892
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name5-[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
SMILESCN(C)C(=O)c1cnc2sc3c(c2c1)CCN(CC(=O)N1CCN(C2CCC2)CC1)C3
InChIInChI=1S/C23H31N5O2S/c1-25(2)23(30)16-12-19-18-6-7-26(14-20(18)31-22(19)24-13-16)15-21(29)28-10-8-27(9-11-28)17-4-3-5-17/h12-13,17H,3-11,14-15H2,1-2H3
InChIKeyDXCSNDFPPLVROZ-UHFFFAOYSA-N
XLogP2.05
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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-(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-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-(4-cyclobutylpiperazin-1-yl)-2-(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420859
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[ethyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 57420733
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-[6-(5-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57421076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cnc2sc3c(c2c1)CCN(CC(=O)N1CCN(C2CCC2)CC1)C3.
What is the InChIKey of 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?
The InChIKey is DXCSNDFPPLVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-25(2)23(30)16-12-19-18-6-7-26(14-20(18)31-22(19)24-13-16)15-21(29)28-10-8-27(9-11-28)17-4-3-5-17/h12-13,17H,3-11,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 441.60 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58090892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).