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

C21H29N5O2S — CID 142414095

IUPAC[2-[4-[1-(2,2-dimethyl-3H-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(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1
InChIInChI=1S/C21H29N5O2S/c1-15(16-5-6-17-12-21(2,3)28-19(17)11-16)25-7-9-26(10-8-25)20-23-13-18(14-24-20)29(4,22)27/h5-6,11,13-15,22H,7-10,12H2,1-4H3
InChIKeyZNTQNDWFODUEBO-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.11
Rot. Bonds4

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

[2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 142414095) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID142414095
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[2-[4-[1-(2,2-dimethyl-3H-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(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1
InChIInChI=1S/C21H29N5O2S/c1-15(16-5-6-17-12-21(2,3)28-19(17)11-16)25-7-9-26(10-8-25)20-23-13-18(14-24-20)29(4,22)27/h5-6,11,13-15,22H,7-10,12H2,1-4H3
InChIKeyZNTQNDWFODUEBO-UHFFFAOYSA-N
XLogP3.11
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
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-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane (CID 142414095) is [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(2,2-dimethyl-3H-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(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1.
What is the InChIKey of [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is ZNTQNDWFODUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15(16-5-6-17-12-21(2,3)28-19(17)11-16)25-7-9-26(10-8-25)20-23-13-18(14-24-20)29(4,22)27/h5-6,11,13-15,22H,7-10,12H2,1-4H3.
What are the key properties of [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane?
[2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 415.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 142414095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).