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

C21H29N5O2S — CID 153306256

IUPAC[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
InChIInChI=1S/C21H29N5O2S/c1-4-24-29(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/h5-6,13-16H,4,7-12H2,1-3H3/t16-,29-/m0/s1
InChIKeyAZSINTFXGBMDPS-OFJJUDJNSA-N
MW415.56 g/mol
LogP2.77
Rot. Bonds5

About [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 153306256) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [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-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
PubChem CID153306256
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[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
InChIInChI=1S/C21H29N5O2S/c1-4-24-29(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/h5-6,13-16H,4,7-12H2,1-3H3/t16-,29-/m0/s1
InChIKeyAZSINTFXGBMDPS-OFJJUDJNSA-N
XLogP2.77
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane (CID 153306256) is [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-[(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-[(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.
What is the InChIKey of [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 AZSINTFXGBMDPS-OFJJUDJNSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-4-24-29(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/h5-6,13-16H,4,7-12H2,1-3H3/t16-,29-/m0/s1.
What are the key properties of [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 415.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 153306256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).