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

C76H100N20O8S4 — CID 159085181

IUPAC[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/4C19H25N5O2S/c4*1-14(16-4-3-15-5-10-26-18(15)11-16)23-6-8-24(9-7-23)19-21-12-17(13-22-19)27(2,20)25/h4*3-4,11-14,20H,5-10H2,1-2H3/t2*14-,27+;2*14-,27-/m1010/s1
InChIKeyKBIZWKVQVHHSBR-QJXGUFEYSA-N
MW1550.04 g/mol
LogP9.32
Rot. Bonds16

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

[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 159085181) has the molecular formula C76H100N20O8S4 and a molecular weight of 1550.04 g/mol. Its IUPAC name is [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID159085181
Molecular FormulaC76H100N20O8S4
Molecular Weight1550.04 g/mol
Exact Mass1548.69
IUPAC Name[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/4C19H25N5O2S/c4*1-14(16-4-3-15-5-10-26-18(15)11-16)23-6-8-24(9-7-23)19-21-12-17(13-22-19)27(2,20)25/h4*3-4,11-14,20H,5-10H2,1-2H3/t2*14-,27+;2*14-,27-/m1010/s1
InChIKeyKBIZWKVQVHHSBR-QJXGUFEYSA-N
XLogP9.32
TPSA329.64 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.04
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-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 21
CID 142414074
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

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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (CID 159085181) is [2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@@](C)(=O)c1cnc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[S@](C)(=O)c1cnc(N2CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.[H]N=[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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is KBIZWKVQVHHSBR-QJXGUFEYSA-N. The full InChI is InChI=1S/4C19H25N5O2S/c4*1-14(16-4-3-15-5-10-26-18(15)11-16)23-6-8-24(9-7-23)19-21-12-17(13-22-19)27(2,20)25/h4*3-4,11-14,20H,5-10H2,1-2H3/t2*14-,27+;2*14-,27-/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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 1550.04 g/mol, XLogP of 9.32, 16 rotatable bonds, 4 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]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 159085181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).