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

C22H31N5O2S — CID 142414088

IUPAC[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
SMILESCC(C)N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H31N5O2S/c1-16(2)25-30(4,28)20-14-23-22(24-15-20)27-10-8-26(9-11-27)17(3)19-6-5-18-7-12-29-21(18)13-19/h5-6,13-17H,7-12H2,1-4H3
InChIKeyDDMVNCGRHKRASR-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.16
Rot. Bonds5

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

[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane (PubChem CID 142414088) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
PubChem CID142414088
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
SMILESCC(C)N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H31N5O2S/c1-16(2)25-30(4,28)20-14-23-22(24-15-20)27-10-8-26(9-11-27)17(3)19-6-5-18-7-12-29-21(18)13-19/h5-6,13-17H,7-12H2,1-4H3
InChIKeyDDMVNCGRHKRASR-UHFFFAOYSA-N
XLogP3.16
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
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]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The IUPAC name of [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) is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-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]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane is CC(C)N=S(C)(=O)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]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
The InChIKey is DDMVNCGRHKRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-16(2)25-30(4,28)20-14-23-22(24-15-20)27-10-8-26(9-11-27)17(3)19-6-5-18-7-12-29-21(18)13-19/h5-6,13-17H,7-12H2,1-4H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane?
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane has a molecular weight of 429.59 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 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]-methyl-oxo-propan-2-ylimino-λ6-sulfane is sourced from PubChem (CID 142414088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).