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

C19H24N6O2S — CID 142414048

IUPACimino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4oc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H24N6O2S/c1-13(15-4-5-18-17(10-15)23-14(2)27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,20)26/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyMHWFUBBIQYEINV-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.84
Rot. Bonds4

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

imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (PubChem CID 142414048) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
PubChem CID142414048
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Nameimino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4oc(C)nc4c3)CC2)nc1
InChIInChI=1S/C19H24N6O2S/c1-13(15-4-5-18-17(10-15)23-14(2)27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,20)26/h4-5,10-13,20H,6-9H2,1-3H3
InChIKeyMHWFUBBIQYEINV-UHFFFAOYSA-N
XLogP2.84
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (CID 142414048) is imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4oc(C)nc4c3)CC2)nc1.
What is the InChIKey of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The InChIKey is MHWFUBBIQYEINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13(15-4-5-18-17(10-15)23-14(2)27-18)24-6-8-25(9-7-24)19-21-11-16(12-22-19)28(3,20)26/h4-5,10-13,20H,6-9H2,1-3H3.
What are the key properties of imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane has a molecular weight of 400.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[2-[4-[1-(2-methyl-1,3-benzoxazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is sourced from PubChem (CID 142414048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).