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

C21H29N5O2S — CID 142414099

IUPAC[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H29N5O2S/c1-3-12-29(22,27)19-14-23-21(24-15-19)26-9-7-25(8-10-26)16(2)18-5-4-17-6-11-28-20(17)13-18/h4-5,13-16,22H,3,6-12H2,1-2H3
InChIKeyOWAFXLFISYMNSK-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.11
Rot. Bonds6

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

[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane (PubChem CID 142414099) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
PubChem CID142414099
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H29N5O2S/c1-3-12-29(22,27)19-14-23-21(24-15-19)26-9-7-25(8-10-26)16(2)18-5-4-17-6-11-28-20(17)13-18/h4-5,13-16,22H,3,6-12H2,1-2H3
InChIKeyOWAFXLFISYMNSK-UHFFFAOYSA-N
XLogP3.11
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-imino-oxo-propyl-λ6-sulfane?
The IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane (CID 142414099) is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane is [H]N=S(=O)(CCC)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]-imino-oxo-propyl-λ6-sulfane?
The InChIKey is OWAFXLFISYMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-12-29(22,27)19-14-23-21(24-15-19)26-9-7-25(8-10-26)16(2)18-5-4-17-6-11-28-20(17)13-18/h4-5,13-16,22H,3,6-12H2,1-2H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane?
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane has a molecular weight of 415.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-imino-oxo-propyl-λ6-sulfane is sourced from PubChem (CID 142414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).