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

C20H27N5O2S — CID 142413917

IUPACimino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)C4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)24-6-8-25(9-7-24)20-22-12-18(13-23-20)28(3,21)26/h4-5,11-15,21H,6-10H2,1-3H3
InChIKeySTKUSNRFYDVFHY-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.72
Rot. Bonds4

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

imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (PubChem CID 142413917) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
PubChem CID142413917
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Nameimino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)C4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)24-6-8-25(9-7-24)20-22-12-18(13-23-20)28(3,21)26/h4-5,11-15,21H,6-10H2,1-3H3
InChIKeySTKUSNRFYDVFHY-UHFFFAOYSA-N
XLogP2.72
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (CID 142413917) is imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)C4)CC2)nc1.
What is the InChIKey of imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The InChIKey is STKUSNRFYDVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)24-6-8-25(9-7-24)20-22-12-18(13-23-20)28(3,21)26/h4-5,11-15,21H,6-10H2,1-3H3.
What are the key properties of imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane has a molecular weight of 401.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[2-[4-[1-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is sourced from PubChem (CID 142413917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).