[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane

C21H29N5OS — CID 142413984

IUPAC[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
SMILESCC/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H29N5OS/c1-4-24-28(3)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-27-20(17)13-18/h5-6,13-16H,4,7-12H2,1-3H3
InChIKeyIAWJOIACTHJYTO-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.11
Rot. Bonds5

About [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane

[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane (PubChem CID 142413984) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
PubChem CID142413984
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
SMILESCC/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H29N5OS/c1-4-24-28(3)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-27-20(17)13-18/h5-6,13-16H,4,7-12H2,1-3H3
InChIKeyIAWJOIACTHJYTO-UHFFFAOYSA-N
XLogP3.11
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]cyclohexan-1-ol
CID 130366543
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpyrazol-4-yl)piperazine
CID 130376943
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
CID 166989736
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,2-d]pyrimidin-6-one
CID 130376815
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 170048089
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 130376978
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane?
The IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane (CID 142413984) is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane.
What is the SMILES notation for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane is CC/N=S(\C)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane?
The InChIKey is IAWJOIACTHJYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-4-24-28(3)19-14-22-21(23-15-19)26-10-8-25(9-11-26)16(2)18-6-5-17-7-12-27-20(17)13-18/h5-6,13-16H,4,7-12H2,1-3H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane?
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane has a molecular weight of 399.56 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane is sourced from PubChem (CID 142413984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).