[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane

C84H116N20O8S4 — CID 158615676

IUPAC[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
SMILESCCN=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/4C21H29N5O2S/c4*1-4-24-29(3,27)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-28-20(17)13-18/h4*5-6,13-16H,4,7-12H2,1-3H3/t2*16-,29+;2*16-,29-/m1010/s1
InChIKeyHXIYJWMKMALEOO-PVLUQQMCSA-N
MW1662.25 g/mol
LogP11.09
Rot. Bonds20

About [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane

[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane (PubChem CID 158615676) has the molecular formula C84H116N20O8S4 and a molecular weight of 1662.25 g/mol. Its IUPAC name is [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
PubChem CID158615676
Molecular FormulaC84H116N20O8S4
Molecular Weight1662.25 g/mol
Exact Mass1660.82
IUPAC Name[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
SMILESCCN=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/4C21H29N5O2S/c4*1-4-24-29(3,27)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-28-20(17)13-18/h4*5-6,13-16H,4,7-12H2,1-3H3/t2*16-,29+;2*16-,29-/m1010/s1
InChIKeyHXIYJWMKMALEOO-PVLUQQMCSA-N
XLogP11.09
TPSA283.68 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.25
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine
CID 135313269
US11261183, Example 1
CID 137514073
Imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-lambda6-sulfane
CID 142413917
imino-methyl-[2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-lambda6-sulfane
CID 142413926
US11261183, Example 18
CID 142413949
US11261183, Example 8
CID 142414077
US11261183, Example 19
CID 142414088
US11261183, Example 4
CID 142414099
US11261183, Example 3
CID 142414128
US11261183, Example 17
CID 153306288
[2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane
CID 142414095
2-[4-[1-(2,3-Dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine
CID 135313031

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane (CID 158615676) is [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane is CCN=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CCN=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane?
The InChIKey is HXIYJWMKMALEOO-PVLUQQMCSA-N. The full InChI is InChI=1S/4C21H29N5O2S/c4*1-4-24-29(3,27)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-28-20(17)13-18/h4*5-6,13-16H,4,7-12H2,1-3H3/t2*16-,29+;2*16-,29-/m1010/s1.
What are the key properties of [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane?
[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane has a molecular weight of 1662.25 g/mol, XLogP of 11.09, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 158615676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).